XC_FUNCTIONAL
References: Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, Heyd2004, Vosko1980, Goedecker1996, Perdew1981, Tao2003, Wellendorff2012
The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling parameters and potential types have to be specified in the HF section except from a few predefined combinations (see SECTION_PARAMETERS below). CP2K does NOT set it up automatically not even for LibXC functionals. [Edit on GitHub]
SECTION_PARAMETERS
Type: enum
Default: NO_SHORTCUT
Lone keyword: NO_SHORTCUT
Usage: &xc_functional BLYP
Description: Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]
Valid values:
B3LYPB3LYPPBE0PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)BLYPBLYPBPBPPADEPADELDAAlias for PADEPBEPBE (see note in section XC/XC_FUNCTIONAL/PBE)TPSSTPSS (not available with LSD, use LIBXC version instead)HCTH120HCTH120OLYPOLYPBEEFVDWBEEFVDWNO_SHORTCUTNO_SHORTCUTNONENONE
Note
Thanks to Libxc there are 600+ functionals available. For ease of browsing their documentation has been inlined into this page. Each of the functionals has a corresponding subsection that, if present, enables the functional.
Built-in Functionals
BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GAUXC, GV09, HCTH, HYB_LDA_X_ERF, KE_GGA, LDA_HOLE_T_C_LR, LYP, LYP_ADIABATIC, OPTX, P86C, PADE, PBE, PBE_HOLE_T_C_LR, PW92, PZ81, TF, TFW, TPSS, VWN, XALPHA, XGGA, XWPBE
Libxc LDA_X Functionals
LDA_X, 1D_EXPONENTIAL, 1D_SOFT, 2D, ERF, RAE, REL, SLOC, T_SLOC, YUKAWA
Libxc LDA_C Functionals
1D_CSS, 1D_LOOS, 2D_AMGB, 2D_PRM, BJ89, BR78, CHACHIYO, CHACHIYO_MOD, EPC17, EPC17_2, EPC18_1, EPC18_2, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, LP96_B, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_ERF, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPAF, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA
Libxc LDA_XC Functionals
1D_EHWLRG_1, 1D_EHWLRG_2, 1D_EHWLRG_3, CORRKSDT, GDSMFB, KSDT, LP_A, LP_B, TETER93, TH_FL, TIH, ZLP
Libxc LDA_K Functionals
Libxc HYB_LDA_XC Functionals
Libxc GGA_X Functionals
2D_B86, 2D_B86_MGC, 2D_B88, 2D_PBE, AIRY, AK13, AM05, APBE, B86, B86_MGC, B86_R, B88, B88M, B88_6311G, BAYESIAN, BCGP, BEEFVDW, BKL1, BKL2, BPCCAC, C09X, CAP, CHACHIYO, DF3_OPT1, DF3_OPT2, DK87_R1, DK87_R2, EB88, ECMV92, EV93, FD_LB94, FD_REVLB94, FT97_A, FT97_B, G96, GAM, GG99, HCTH_A, HJS_B88, HJS_B88_V2, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HTBS, ITYH, ITYH_OPTX, ITYH_PBE, KGG99, KT1, LAG, LAMBDA_CH_N, LAMBDA_LO_N, LAMBDA_OC2_N, LB, LBM, LG93, LLP, LSPBE, LSRPBE, LV_RPW86, MB88, MPBE, MPW91, N12, NCAP, NCAPR, OL2, OPTB86B_VDW, OPTB88_VDW, OPTPBE_VDW, OPTX, PBE, PBEA, PBEFE, PBEINT, PBEK1_VDW, PBEPOW, PBETRANS, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JSJR, PBE_MOD, PBE_MOL, PBE_R, PBE_SOL, PBE_TCA, PW86, PW91, PW91_MOD, Q1D, Q2D, REVSSB_D, RGE2, RPBE, RPW86, S12G, SFAT, SFAT_PBE, SG4, SOGGA, SOGGA11, SSB, SSB_D, SSB_SW, T_PBE1, T_PBE2, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE
Libxc GGA_C Functionals
ACGGA, ACGGAP, AM05, APBE, BKL1, BKL2, BMK, CCDF, CHACHIYO, CS1, FT97, GAM, GAPC, GAPLOC, HCTH_A, HYB_TAU_HCTH, LM, LYP, LYPR, MGGAC, N12, N12_SX, OPTC, OP_B88, OP_G96, OP_PBE, OP_PW91, OP_XALPHA, P86, P86VWN, P86VWN_FT, P86_FT, PBE, PBEFE, PBEINT, PBELOC, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JRGX, PBE_MOL, PBE_SOL, PBE_VWN, PW91, Q2D, REGTPSS, REVTCA, RGE2, SCAN_E0, SG4, SOGGA11, SOGGA11_X, SPBE, TAU_HCTH, TCA, TM_LYP, TM_PBE, W94, WI, WI0, WL, XPBE, ZPBEINT, ZPBESOL, ZVPBEINT, ZVPBELOC, ZVPBESOL
Libxc GGA_XC Functionals
B97_3C, B97_D, B97_GGA1, BEEFVDW, DLB97, EDF1, HCTH_120, HCTH_147, HCTH_407, HCTH_407P, HCTH_93, HCTH_P14, HCTH_P76, HLE16, KT1, KT2, KT3, MOHLYP, MOHLYP2, MPWLYP1W, NCAP, OBLYP_D, OPBE_D, OPWLYP_D, PBE1W, PBELYP1W, TH1, TH2, TH3, TH4, TH_FC, TH_FCFO, TH_FCO, VV10, XLYP
Libxc GGA_K Functionals
ABSP1, ABSP2, ABSP3, ABSP4, APBE, APBEINT, BALTIN, DK, ERNZERHOF, EXP4, FR_B88, FR_PW86, GDS08, GE2, GHDS10, GHDS10R, GOLDEN, GP85, GR, LC94, LGAP, LGAP_GE, LIEB, LKT, LLP, LUDENA, MEYER, OL1, OL2, PBE2, PBE3, PBE4, PEARSON, PERDEW, PG1, RATIONAL_P, REVAPBE, REVAPBEINT, TFVW, TFVW_OPT, THAKKAR, TKVLN, TW1, TW2, TW3, TW4, VJKS, VSK, VT84F, VW, YT65
Libxc HYB_GGA_X Functionals
Libxc HYB_GGA_XC Functionals
APBE0, APF, B1LYP, B1PW91, B1WC, B3LYP, B3LYP3, B3LYP5, B3LYPS, B3LYP_MCM1, B3LYP_MCM2, B3P86, B3P86_NWCHEM, B3PW91, B5050LYP, B97, B97_1, B97_1P, B97_2, B97_3, B97_K, BHANDH, BHANDHLYP, BLYP35, CAMH_B3LYP, CAMY_B3LYP, CAMY_BLYP, CAMY_PBEH, CAM_B3LYP, CAM_O3LYP, CAM_PBEH, CAM_QTP_00, CAM_QTP_01, CAM_QTP_02, CAP0, CASE21, CQTP25, EDF2, HAPBE, HFLYP, HJS_B88, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HPBEINT, HSE03, HSE06, HSE12, HSE12S, HSE_SOL, KMLYP, LB07, LCY_BLYP, LCY_PBE, LC_BLYP, LC_BLYPR, LC_BLYP_EA, LC_BOP, LC_PBEOP, LC_QTP, LC_VV10, LC_WPBE, LC_WPBE08_WHS, LC_WPBEH_WHS, LC_WPBESOL_WHS, LC_WPBE_WHS, LRC_WPBE, LRC_WPBEH, MB3LYP_RC04, MCAM_B3LYP, MPW1K, MPW1LYP, MPW1PBE, MPW1PW, MPW3LYP, MPW3PW, MPWLYP1M, O3LYP, PBE0_13, PBE38, PBE50, PBEB0, PBEH, PBE_2X, PBE_MOL0, PBE_MOLB0, PBE_SOL0, QTP17, RCAM_B3LYP, RELPBE0, REVB3LYP, SB98_1A, SB98_1B, SB98_1C, SB98_2A, SB98_2B, SB98_2C, TUNED_CAM_B3LYP, WB97, WB97X, WB97X_D, WB97X_D3, WB97X_V, WC04, WHPBE0, WP04, X3LYP
Libxc MGGA_X Functionals
2D_JS17, 2D_PRHG07, 2D_PRHG07_PRP10, B00, BJ06, BLOC, BR89, BR89_1, BR89_EXPLICIT, BR89_EXPLICIT_1, EDMGGA, EEL, FT98, GDME_0, GDME_KOS, GDME_NV, GDME_VT, GP86, GVT4, GX, HLTA, JK, KTBM_0, KTBM_1, KTBM_10, KTBM_11, KTBM_12, KTBM_13, KTBM_14, KTBM_15, KTBM_16, KTBM_17, KTBM_18, KTBM_19, KTBM_2, KTBM_20, KTBM_21, KTBM_22, KTBM_23, KTBM_24, KTBM_3, KTBM_4, KTBM_5, KTBM_6, KTBM_7, KTBM_8, KTBM_9, KTBM_GAP, LAK, LTA, M06_L, M11_L, MBEEF, MBEEFVDW, MBR, MBRXC_BG, MBRXH_BG, MCML, MGGAC, MK00B, MN12_L, MN15_L, MODTPSS, MS0, MS1, MS2, MS2B, MS2_REV, MSB86BL, MSCAN, MSPBEL, MSRPBEL, MTASK, MVS, PBE_GX, PKZB, R2SCAN, R2SCAN01, R2SCANL, R4SCAN, REGTM, REGTPSS, REVM06_L, REVSCAN, REVSCANL, REVTM, REVTPSS, RLDA, RMSB86BL, RMSPBEL, RMSRPBEL, RPP09, RPPSCAN, RSCAN, RTPSS, SA_TPSS, SCAN, SCANL, SREGTM_V1, SREGTM_V2, SREGTM_V3, TASK, TAU_HCTH, TB09, TH, TLDA, TM, TPSS, VCML, VT84
Libxc MGGA_C Functionals
B88, B94, BC95, CC, CCALDA, CF22D, CS, DLDF, HLTAPW, KCIS, KCISK, LAK, M05, M05_2X, M06, M06_2X, M06_HF, M06_L, M06_SX, M08_HX, M08_SO, M11, M11_L, MN12_L, MN12_SX, MN15, MN15_L, MSCAN, PI_M06_2X, PI_M06_2X_DL, PKZB, R2SCAN, R2SCAN01, R2SCANL, REVM06, REVM06_L, REVM11, REVSCAN, REVSCAN_VV10, REVTM, REVTPSS, RMGGAC, RPPSCAN, RREGTM, RSCAN, SCAN, SCANL, SCANL_RVV10, SCANL_VV10, SCAN_RVV10, SCAN_VV10, TM, TPSS, TPSSLOC, TPSS_GAUSSIAN, VSXC
Libxc MGGA_XC Functionals
B97M_V, CC06, HLE17, LP90, OTPSS_D, TPSSLYP1W, T_HLE17, VCML_RVV10, ZLP
Libxc MGGA_K Functionals
CSK1, CSK4, CSK_LOC1, CSK_LOC4, GEA2, GEA4, L04, L06, PC07, PC07_OPT, PGSL025, RDA
Libxc HYB_MGGA_X Functionals
BMK, CF22D, DLDF, JS18, M05, M05_2X, M06, M06_2X, M06_HF, M06_SX, M08_HX, M08_SO, M11, MN12_SX, MN15, MS2H, MVSH, PI_M06_2X, PI_M06_2X_DL, PJS18, REVM06, REVM11, REVSCAN0, SCAN0, TAU_HCTH, WR2SCAN
Libxc HYB_MGGA_XC Functionals
B0KCIS, B86B95, B88B95, B94_HYB, B98, BB1K, BR3P86, COACH, EDMGGAH, GAS22, LC_TMLYP, MPW1B95, MPW1KCIS, MPWB1K, MPWKCIS1K, PBE1KCIS, PW6B95, PW86B95, PWB6K, R2SCAN0, R2SCAN50, R2SCANH, REVTPSSH, TPSS0, TPSS1KCIS, TPSSH, WB97M_V, X1B95, XB1K
BECKE88
Uses the Becke 88 exchange functional
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
BECKE88_LR
Uses the Becke 88 longrange exchange functional
OMEGA
Type: real
Default: 1.00000000E+000
Description: Potential parameter in erf(omega*r)/r
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
BECKE88_LR_ADIABATIC
Uses the Becke 88 longrange exchange functional in an adiabatic fashion
LAMBDA
Type: real
Default: 1.00000000E+000
Description: Defines the parameter of the adiabatic curve
OMEGA
Type: real
Default: 1.00000000E+000
Description: Potential parameter in erf(omega*r)/r
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
BECKE97
Uses the Becke 97 exchange correlation functional
PARAMETRIZATION
Type: enum
Default: ORIG
Description: switches between the B97 and Grimme parametrization
Valid values:
ORIGB97GRIMMEB97_GRIMMEWB97X-VB97-3C
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
SCALE_X
Type: real
Default: -1.00000000E+000
Description: scales the exchange part of the functional, if -1 the default for the given parametrization is used
BECKE_ROUSSEL
Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential
CUTOFF_RADIUS
Type: real
Default: 0.00000000E+000
Usage: CUTOFF_RADIUS 2.0
Description: Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
GAMMA
Type: real
Default: 1.00000000E+000
Usage: GAMMA 0.8
Description: Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
BEEF
Uses the BEEFvdW exchange functional
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
CS1
Uses the CS1 functional
GAUXC
Use exchange-correlation functionals provided by GauXC. The current CP2K bridge uses GauXC’s molecular quadrature. Periodic inputs are limited to isolated validation cells and are not compact periodic material calculations.
BATCH_SIZE
Type: integer
Default: 512
Usage: BATCH_SIZE 512
Description: Batch size for GauXC evaluation
DEVICE_RUNTIME_FILL_FRACTION
Type: real
Default: 1.00000000E-001
Usage: DEVICE_RUNTIME_FILL_FRACTION 0.1
Description: Fraction of currently available GPU memory preallocated by a GauXC device runtime. Lower values leave more memory for Skala Torch inference; this keyword is used only with LB_EXECUTION_SPACE DEVICE.
FUNCTIONAL
Type: string
Default: PBE
Description: Functional name used to create the GauXC integrator. If MODEL is set, this optional base functional defaults to PBE and does not need to be specified for MODEL SKALA inputs.
GRID
Type: enum
Default: FINE
Usage: GRID fine
Description: Atomic grid size for GauXC. Skala defaults to SUPERFINE unless this keyword is set explicitly.
Valid values:
FINEFine grid (default)ULTRAFINEUltra fine gridSUPERFINESuper fine gridGM3GM3 gridGM5GM5 grid
INT_EXECUTION_SPACE
Type: enum
Default: HOST
Usage: INT_EXECUTION_SPACE host
Description: Execution space for integrator in GauXC
Valid values:
HOSTRun on host (default)DEVICERun on device
LB_EXECUTION_SPACE
Type: enum
Default: HOST
Usage: LB_EXECUTION_SPACE host
Description: Execution space for load balancer in GauXC
Valid values:
HOSTRun on host (default)DEVICERun on device
LWD_KERNEL
Type: string
Default: AUTO
Usage: LWD_KERNEL AUTO
Description: Local work driver kernel used by the GauXC integrator. AUTO uses SCHEME1-CUTLASS for device SKALA when GauXC provides it and otherwise uses GauXC’s default for the selected execution space. DEFAULT always uses GauXC’s default. Device builds with CUTLASS support can use SCHEME1-CUTLASS to run the grouped local potential update through CUTLASS.
MODEL
Type: string
Default: NONE
Usage: MODEL SKALA
Description: GauXC Skala model name or path. Use NONE for conventional GauXC. MODEL SKALA selects the installed Skala-1.1 model when available; other Skala models are supplied as .fun files or model names. NLCC pseudopotentials are rejected by the direct molecular GauXC Skala path. Pseudopotential GAPW PAW_ONE_CENTER and the CP2K-native SKALA grid path include NLCC in their reconstructed primitive fields.
MODEL_ATOM_CHUNK_SIZE
Type: integer
Default: -1
Usage: MODEL_ATOM_CHUNK_SIZE 3
Description: Atom chunk size for GauXC Skala Torch inference. A positive value evaluates the Torch model atom block by atom block; zero disables chunking; the default leaves GauXC’s model-specific policy or the GAUXC_ONEDFT_ATOM_CHUNK_SIZE environment variable in control.
MODEL_GRADIENT_RUNTIME
Type: enum
Default: AUTO
Usage: MODEL_GRADIENT_RUNTIME AUTO
Description: MPI communicator policy for GauXC Skala nuclear gradients. AUTO keeps the conservative rank-local gradient runtime when energy/VXC uses the MPI communicator. MPI uses the force-evaluation communicator for gradients and requires GauXC support for distributed Skala gradients. SELF forces rank-local replicated gradient runtimes.
Valid values:
AUTOConservative replicated gradient runtime (default)MPIUse the force-evaluation MPI communicator when supportedSELFUse rank-local replicated gradient runtimes
MOLECULAR_VIRIAL
Type: logical
Default: F
Lone keyword: T
Usage: MOLECULAR_VIRIAL T
Description: Print a molecular XC virial diagnostic computed from GauXC nuclear gradients. This is not an analytical periodic stress tensor.
MOLECULAR_VIRIAL_DEBUG
Type: logical
Default: F
Lone keyword: T
Usage: MOLECULAR_VIRIAL_DEBUG T
Description: Check the GauXC molecular XC virial diagnostic against a finite-difference affine scaling of the molecular coordinates.
MOLECULAR_VIRIAL_DEBUG_DX
Type: real
Default: 1.00000000E-004
Usage: MOLECULAR_VIRIAL_DEBUG_DX 1.0E-4
Description: Dimensionless finite-difference step for MOLECULAR_VIRIAL_DEBUG.
NATIVE_GRID
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID T
Description: Experimental CP2K-native real-space-grid path for SKALA TorchScript models. This bypasses GauXC molecular quadrature and supports isolated, partially periodic, and fully periodic METHOD GPW cells with GTH/ECP pseudopotentials and METHOD GAPW/GAPW_XC cells. GAPW with GTH/ECP pseudopotentials supports direct-valence and PAW-like one-center density representations; GAPW all-electron reconstructs the all-electron primitive fields. The current implementation is limited to a single GAUXC functional and provides energy, VXC, and experimental analytical nuclear-gradient/stress evaluations. K-point runs use CP2K’s standard k-point and symmetry-reduction infrastructure; CPU k-point runs require mutually compatible BLAS, ScaLAPACK, OpenMP, and LibTorch runtimes, while CUDA evaluation is selected explicitly. Energy/VXC runs split the Torch evaluation into atom blocks by default and route dynamic features and gradients between MPI ranks. PAW-like GAPW+GTH/ECP and METHOD GAPW_XC combine selectable hard/soft primitive fields before constructing the nonlinear SKALA features. ROKS, ADMM, and non-k-point multiple-image calculations are not implemented.
NATIVE_GRID_ATOM_CHUNKS
Type: logical
Default: T
Lone keyword: T
Usage: NATIVE_GRID_ATOM_CHUNKS T
Description: Split the experimental CP2K-native SKALA GPW TorchScript evaluation into contiguous atom blocks. MPI runs evaluate one atom block per rank, while single-rank runs can still use atom subchunks to reduce peak CUDA memory. Dynamic feature rows and VXC gradients are routed between their local grid and atom-block owner ranks. This is enabled by default; set it to false to retain the replicated global feature block. ATOM_COMPOSITE also subchunks energy, VXC, force, and stress evaluations along independent atomic blocks; COMMON_GRID analytical force and stress runs retain the full differentiable tensor graph.
NATIVE_GRID_ATOM_CHUNK_MAX_ROWS
Type: integer
Default: -1
Usage: NATIVE_GRID_ATOM_CHUNK_MAX_ROWS 250000
Description: Maximum number of atom-grid rows evaluated by one TorchScript call in the experimental CP2K-native SKALA GPW atom-chunk path. A positive value splits each rank-local atom chunk into contiguous atom subchunks whose padded Torch row count stays below the limit. Atomic blocks are not divided, so one block can exceed the requested limit. Zero disables subchunking; -1 selects an automatic padded-row cap.
NATIVE_GRID_ATOM_CHUNK_ROUTING
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_ATOM_CHUNK_ROUTING T
Description: Compatibility alias for the routed experimental CP2K-native SKALA GPW atom chunks. This implies NATIVE_GRID_ATOM_CHUNKS.
NATIVE_GRID_ATOM_PARTITION
Type: enum
Default: SMOOTH
Usage: NATIVE_GRID_ATOM_PARTITION SMOOTH
Description: Atom partition used to build the experimental CP2K-native SKALA COMMON_GRID feature block. HARD assigns each native grid point to the nearest periodic atom and is intended for legacy energy/VXC-only runs. SMOOTH uses a Becke-like fuzzy-cell partition on the native grid and creates weighted atom rows. Internal atom-grid weights vanish through a smooth taper when sparse rows reach the partition cutoff. Analytical atom forces and stress include both the partition and taper derivatives in the SKALA feature response.
Valid values:
HARDAssign each grid point to the nearest atomSMOOTHUse a smooth Becke-like native-grid atom partition
NATIVE_GRID_CUDA_DEVICE
Type: integer
Default: -1
Usage: NATIVE_GRID_CUDA_DEVICE -1
Description: CUDA device used by the experimental CP2K-native SKALA GPW TorchScript path when NATIVE_GRID_USE_CUDA is enabled. A negative value maps the MPI-local rank to one of the CUDA devices visible to the process; CUDA exports with device-specific TorchScript constants may require a rank-local CUDA_VISIBLE_DEVICES list. A non-negative value selects that visible CUDA device explicitly.
NATIVE_GRID_DIAGNOSTICS
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_DIAGNOSTICS T
Description: Print diagnostic integrals of the CP2K-native SKALA GPW feature block, including electron count, spin moment, and summed grid weights.
NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS
Type: enum
Default: FULL
Usage: NATIVE_GRID_GAPW_ATOM_COMPOSITE_COMPONENTS FULL
Description: Select which one-center hard-minus-soft fields enter the atom-composite SKALA diagnostic. FULL combines rho, gradient, and tau; RHO_GRAD and TAU isolate the corresponding reconstruction; SMOOTH uses only interpolated smooth fields.
Valid values:
FULLCombine rho, gradient, and tau correctionsRHO_GRADCombine only rho and gradient correctionsTAUCombine only the tau correctionSMOOTHUse only interpolated smooth fields
NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_GAPW_ATOM_COMPOSITE_DIAGNOSTIC T
Description: Evaluate an energy-only GAPW diagnostic on the combined smooth plus one-center hard-minus-soft density before nonlinear SKALA feature construction. The smooth native-grid density is interpolated to the atom-centered GAPW quadrature and all atomic grids are evaluated in one model call. This single-rank diagnostic does not replace the active XC energy or potential.
NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP
Type: real
Default: 3.00000000E-003
Usage: NATIVE_GRID_GAPW_ATOM_COMPOSITE_FD_STEP 3.0E-3
Description: Central finite-difference step used by the atom-composite feature-VXC diagnostic.
NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_GAPW_ATOM_COMPOSITE_REFERENCE T
Description: Replace the native smooth plus separate GAPW one-center SKALA terms by one atom-centered evaluation of smooth plus hard-minus-soft primitive fields before nonlinear feature construction. The smooth PW and one-center VXC adjoints are returned consistently. MPI ranks assemble the atom rows collectively; one communicator root evaluates the model and broadcasts the energy and feature adjoints.
NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_GAPW_COMPOSITE_DIRECT_AO T
Description: Use direct full-ORB rho and tau collocation for the native-grid GAPW composite diagnostic. This is the variational all-electron counterpart of the reconstructed smooth plus hard-minus-soft fields and provides a reference for their common-grid adjoint.
NATIVE_GRID_GAPW_COMPOSITE_REFERENCE
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_GAPW_COMPOSITE_REFERENCE T
Description: Evaluate native-grid SKALA for METHOD GAPW or GAPW_XC on rho and tau reconstructed as smooth plus hard-minus-soft before nonlinear feature construction on one common regular grid. No separate one-center SKALA energy is added. This expensive, cutoff-sensitive diagnostic is intended to validate the nonlinear hard/soft cross terms.
NATIVE_GRID_GAPW_DENSITY_PARTITION
Type: enum
Default: HARD_MINUS_SOFT
Usage: NATIVE_GRID_GAPW_DENSITY_PARTITION HARD_MINUS_SOFT
Description: Hard/soft one-center primitive-field contribution used by METHOD GAPW and METHOD GAPW_XC. With PAW_ONE_CENTER, HARD_MINUS_SOFT combines smooth, hard, and soft density, gradient, and kinetic-energy-density fields before a single nonlinear SKALA evaluation. It is the default. For pseudopotential PAW/one-center GAPW this is distinct from KIND%GPW_TYPE, which uses the regular-grid valence-density approximation. HARD_ONLY, SOFT_ONLY, and NONE are diagnostic variants.
Valid values:
HARD_MINUS_SOFTUse the hard-minus-soft GAPW one-center correctionHARD_ONLYUse only the hard one-center densitySOFT_ONLYUse only the soft one-center density with the GAPW signNONEDisable the GAPW one-center SKALA correction
NATIVE_GRID_LAYOUT
Type: enum
Default: ATOM_COMPOSITE
Usage: NATIVE_GRID_LAYOUT ATOM_COMPOSITE
Description: Select the numerical layout for native-grid Skala irrespective of the electronic core representation. ATOM_COMPOSITE, the default, evaluates complete atom-centered radial/Lebedev blocks. GPW and pseudopotential direct-valence fields are interpolated from CP2K’s plane-wave grid; GAPW primitive fields are combined before nonlinear feature construction. The matching interpolation, partition, and one-center adjoints return VXC, forces, and stress to CP2K. Mixed all-electron and pseudopotential kinds use the same syntax and are reconstructed per kind. COMMON_GRID retains evaluation on CP2K’s regular real-space grid as a cutoff-sensitive reference and diagnostic layout; mixed core representations require ATOM_COMPOSITE.
Valid values:
COMMON_GRIDEvaluate on the common regular real-space gridATOM_COMPOSITEUse image-partitioned atom-centered grids
NATIVE_GRID_USE_CUDA
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_USE_CUDA T
Description: Evaluate the experimental CP2K-native SKALA GPW TorchScript model on CUDA when libtorch CUDA support is available. This requires a CUDA-compatible SKALA model export; MODEL SKALA first checks GAUXC_SKALA_CUDA_MODEL in this mode and otherwise falls back to GAUXC_SKALA_MODEL. The portable default uses CPU tensors.
OUTPUT_PATH
Type: string
Usage: OUTPUT_PATH /path/to/output
Description: Optional path to an existing directory for GauXC HDF5 debug output. If set, molecule and basis set data are written as separate HDF5 files.
PERIODIC_REFERENCE
Type: logical
Default: F
Lone keyword: T
Usage: PERIODIC_REFERENCE T
Description: Explicitly opt into the limited isolated-cell GauXC reference path for periodic CP2K inputs. This path is restricted to Gamma-only, single-image METHOD GPW calculations with GTH pseudopotentials and uses GauXC’s molecular quadrature; compact periodic materials require a dedicated periodic GauXC interface.
PRUNING_SCHEME
Type: enum
Default: ROBUST
Usage: PRUNING_SCHEME robust
Description: Pruning scheme for GauXC. Skala defaults to UNPRUNED unless this keyword is set explicitly.
Valid values:
ROBUSTRobust pruning (default)TREUTLERTreutler pruningUNPRUNEDUnpruned grid
PSEUDOPOTENTIAL_GAPW_REPRESENTATION
Type: enum
Default: DIRECT_VALENCE
Usage: PSEUDOPOTENTIAL_GAPW_REPRESENTATION DIRECT_VALENCE
Description: Select the density representation used by an active GauXC model for METHOD GAPW/GAPW_XC kinds with GTH or ECP pseudopotentials. DIRECT_VALENCE treats those kinds as GPW_TYPE and evaluates the model on the direct valence density; this is the default for non-local models such as Skala. PAW_ONE_CENTER combines the smooth and all hard-minus-soft one-center primitive fields before one model evaluation, retaining all 15 pairwise spin-gradient cross terms (14 additional to the smooth-density baseline) and the non-local couplings. PAW_ONE_CENTER_SPLIT is a diagnostic that evaluates smooth, hard, and soft fields separately. CP2K_DEFAULT retains the representation selected by KIND%GPW_TYPE, basis hardness, and DFT%QS%FORCE_PAW. All-electron kinds and conventional GauXC MODEL NONE calculations are unaffected. In a mixed all-electron/pseudopotential calculation, the selector applies per kind: all-electron kinds retain their one-center reconstruction while pseudopotential kinds follow the selected representation. No mixed-system-specific input is needed.
Valid values:
DIRECT_VALENCEUse the direct pseudopotential valence densityPAW_ONE_CENTERReconstruct the GAPW primitive fields before model evaluationCP2K_DEFAULTUse the representation selected by the ordinary CP2K GAPW rulesPAW_ONE_CENTER_SPLITDiagnose the separate smooth plus hard-minus-soft energy expression
RADIAL_QUADRATURE
Type: enum
Default: MURAKNOWLES
Usage: RADIAL_QUADRATURE muraknowles
Description: Radial quadrature scheme for GauXC
Valid values:
MURAKNOWLESMura-Knowles radial quadrature (default)BECKEBecke radial quadratureTREUTLERAHLRICHSTreutler-Ahlrichs radial quadratureMURRAYHANDYLAMINGMurray-Handy-Laming radial quadrature
SKALA_RUNTIME
Type: enum
Default: AUTO
Usage: SKALA_RUNTIME AUTO
Description: MPI communicator policy for GauXC Skala. AUTO uses the force-evaluation communicator for closed-shell calculations and a rank-local replicated runtime for open-shell calculations. MPI forces the force-evaluation communicator. SELF forces the previous replicated mode.
Valid values:
AUTOClosed-shell MPI, open-shell replicated (default)MPIUse the force-evaluation MPI communicatorSELFUse rank-local replicated GauXC runtimes
GGA_C_ACGGA
acGGA, asymptotically corrected GGA correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_ACGGAP
acGGA+, asymptotically corrected GGA correlation+
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_AM05
Armiento & Mattsson 05
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 2.80400000E+000
Description: alpha
_GAMMA
Type: real
Default: 8.09800000E-001
Description: gamma
GGA_C_APBE
mu fixed from the semiclassical neutral atom
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 7.90305232E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_BKL1
Correlation part of type-I band gap functional by Bhattacharjee, Koshi and Lee
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 2.50000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_BKL2
Correlation part of type-II band gap functional by Bhattacharjee, Koshi and Lee
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 5.00000000E-001
Description: Scaling for t, used in the BKL functionals
GGA_C_BMK
Boese-Martin correlation for kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.22334000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -3.46310000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 1.00731000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -1.11974000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: -2.19098000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.38939000E+001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -4.43303000E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 2.25982000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
GGA_C_CCDF
ccDF: coupled-cluster motivated density functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: -4.68000000E-002
Description: c1 parameter
_C2
Type: real
Default: 2.30000000E-002
Description: c2 parameter
_C3
Type: real
Default: 5.44000000E-001
Description: c3 parameter
_C4
Type: real
Default: 2.34010000E+001
Description: c4 parameter
_C5
Type: real
Default: 4.79000000E-001
Description: c5 parameter
GGA_C_CHACHIYO
Chachiyo simple GGA correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AF
Type: real
Default: -7.77267500E-003
Description: af parameter
_AP
Type: real
Default: -1.55453500E-002
Description: ap parameter
_BF
Type: real
Default: 2.74203609E+001
Description: bf parameter
_BP
Type: real
Default: 2.04562557E+001
Description: bp parameter
_CF
Type: real
Default: 2.74203609E+001
Description: cf parameter
_CP
Type: real
Default: 2.04562557E+001
Description: cp parameter
_H
Type: real
Default: 6.67263200E-002
Description: h parameter
GGA_C_CS1
A dynamical correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_FT97
Filatov & Thiel correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_GAM
Minnesota GAM correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 8.60548000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -2.94135000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 1.54176000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -5.99825000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -2.34119000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.31765000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 5.75592000E-001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -3.43391000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -5.77281000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 9.52448000E+000
Description: u^4 coefficient for same-spin correlation
GGA_C_GAPC
GapC
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_GAPLOC
Gaploc
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_HCTH_A
HCTH-A
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_HYB_TAU_HCTH
correlation part of hyb-tau-hcth
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 8.04900000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.83880000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.35470000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 3.91330000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.86000000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 3.97820000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -7.06940000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 3.47470000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
GGA_C_LM
Langreth & Mehl
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_F
Type: real
Default: 1.50000000E-001
Description: f parameter
GGA_C_LYP
Lee, Yang & Parr
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.91800000E-002
Description: Parameter a of LYP
_B
Type: real
Default: 1.32000000E-001
Description: Parameter b of LYP
_C
Type: real
Default: 2.53300000E-001
Description: Parameter c of LYP
_D
Type: real
Default: 3.49000000E-001
Description: Parameter d of LYP
GGA_C_LYPR
Short-range LYP by Ai, Fang, and Su
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.91800000E-002
Description: Parameter a
_B
Type: real
Default: 1.32000000E-001
Description: Parameter b
_C
Type: real
Default: 2.53300000E-001
Description: Parameter c
_D
Type: real
Default: 3.49000000E-001
Description: Parameter d
_M1
Type: real
Default: 1.52838428E-001
Description: Parameter m1
_M2
Type: real
Default: 8.73362445E-001
Description: Parameter m2
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range-separation parameter
GGA_C_MGGAC
beta fitted to LC20 to be used with MGGAC
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 3.00000000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_N12
Minnesota N12 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.24511000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -2.52893000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 1.44407000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 1.96870000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -5.53170000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 3.07958000E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -5.64196000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 3.21250000E+001
Description: u^4 coefficient for same-spin correlation
GGA_C_N12_SX
Minnesota N12-SX correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 8.33615000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.24128000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.06407000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -1.60471000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 2.51047000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.63373000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.05450000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -7.29853000E-001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 4.94024000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: -7.31760000E+000
Description: u^4 coefficient for same-spin correlation
GGA_C_OPTC
Optimized correlation functional of Cohen and Handy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 1.10150000E+000
Description: c1
_C2
Type: real
Default: 6.62500000E-001
Description: c2
GGA_C_OP_B88
one-parameter progressive functional (B88 version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_OP_G96
one-parameter progressive functional (G96 version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_OP_PBE
one-parameter progressive functional (PBE version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_OP_PW91
one-parameter progressive functional (PW91 version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_OP_XALPHA
one-parameter progressive functional (Xalpha version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_P86
Perdew 86
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.66700000E-003
Description: linear parameter in eq 6
_BB
Type: real
Default: 2.56800000E-003
Description: constant in the numerator in eq 6
_FTILDE
Type: real
Default: 1.91950000E-001
Description: constant in eq 9
_MALPHA
Type: real
Default: 2.32660000E-002
Description: alpha in eq 6
_MBETA
Type: real
Default: 7.38900000E-006
Description: beta in eq 6
_MDELTA
Type: real
Default: 4.72000000E-001
Description: delta in eq 6
_MGAMMA
Type: real
Default: 8.72300000E+000
Description: gamma in eq 6
GGA_C_P86VWN
Perdew 86 based on VWN5 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.66700000E-003
Description: linear parameter in eq 6
_BB
Type: real
Default: 2.56800000E-003
Description: constant in the numerator in eq 6
_FTILDE
Type: real
Default: 1.91950000E-001
Description: constant in eq 9
_MALPHA
Type: real
Default: 2.32660000E-002
Description: alpha in eq 6
_MBETA
Type: real
Default: 7.38900000E-006
Description: beta in eq 6
_MDELTA
Type: real
Default: 4.72000000E-001
Description: delta in eq 6
_MGAMMA
Type: real
Default: 8.72300000E+000
Description: gamma in eq 6
GGA_C_P86VWN_FT
Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.66700000E-003
Description: linear parameter in eq 6
_BB
Type: real
Default: 2.56800000E-003
Description: constant in the numerator in eq 6
_FTILDE
Type: real
Default: 1.91995662E-001
Description: constant in eq 9
_MALPHA
Type: real
Default: 2.32660000E-002
Description: alpha in eq 6
_MBETA
Type: real
Default: 7.38900000E-006
Description: beta in eq 6
_MDELTA
Type: real
Default: 4.72000000E-001
Description: delta in eq 6
_MGAMMA
Type: real
Default: 8.72300000E+000
Description: gamma in eq 6
GGA_C_P86_FT
Perdew 86 with more accurate value for ftilde
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.66700000E-003
Description: linear parameter in eq 6
_BB
Type: real
Default: 2.56800000E-003
Description: constant in the numerator in eq 6
_FTILDE
Type: real
Default: 1.91995662E-001
Description: constant in eq 9
_MALPHA
Type: real
Default: 2.32660000E-002
Description: alpha in eq 6
_MBETA
Type: real
Default: 7.38900000E-006
Description: beta in eq 6
_MDELTA
Type: real
Default: 4.72000000E-001
Description: delta in eq 6
_MGAMMA
Type: real
Default: 8.72300000E+000
Description: gamma in eq 6
GGA_C_PBE
Perdew, Burke & Ernzerhof
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBEFE
PBE for formation energies
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 4.30000000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBEINT
PBE for hybrid interfaces
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 5.20000000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBELOC
Semilocal dynamical correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_PBE_ERF_GWS
Short ranged PBE correlation (erfc)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A_C
Type: real
Default: 2.78000000E+000
Description: exponent in beta expansion
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in PBE
_OMEGA
Type: real
Default: 5.00000000E-001
Description: range-separation screening parameter (AKA mu)
GGA_C_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameters from Gaussian
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67263212E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_JRGX
Reparametrized PBE by Pedroza, Silva & Capelle
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 3.75263643E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 8.38400000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_SOL
Perdew, Burke & Ernzerhof SOL
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 4.60000000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_VWN
Perdew, Burke & Ernzerhof based on VWN correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
GGA_C_PW91
Perdew & Wang 91
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_Q2D
Chiodo et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_REGTPSS
regularized TPSS correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_REVTCA
Tognetti, Cortona, Adamo (revised)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_RGE2
Regularized PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 5.30000000E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_SCAN_E0
GGA component of SCAN
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_SG4
Semiclassical GGA at fourth order
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_SOGGA11
Second-order generalized gradient approximation 2011
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.00000000E-001
Description: a0
_A1
Type: real
Default: -4.62334000E+000
Description: a1
_A2
Type: real
Default: 8.00410000E+000
Description: a2
_A3
Type: real
Default: -1.30226000E+002
Description: a3
_A4
Type: real
Default: 3.82685000E+001
Description: a4
_A5
Type: real
Default: 6.95599000E+001
Description: a5
_B0
Type: real
Default: 5.00000000E-001
Description: b0
_B1
Type: real
Default: 3.62334000E+000
Description: b1
_B2
Type: real
Default: 9.36393000E+000
Description: b2
_B3
Type: real
Default: 3.45114000E+001
Description: b3
_B4
Type: real
Default: -1.85684000E+001
Description: b4
_B5
Type: real
Default: -1.65190000E-001
Description: b5
GGA_C_SOGGA11_X
To be used with HYB_GGA_X_SOGGA11_X
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.00000000E-001
Description: a0
_A1
Type: real
Default: 7.82439000E+001
Description: a1
_A2
Type: real
Default: 2.57211000E+001
Description: a2
_A3
Type: real
Default: -1.38830000E+001
Description: a3
_A4
Type: real
Default: -9.87375000E+000
Description: a4
_A5
Type: real
Default: -1.41357000E+001
Description: a5
_B0
Type: real
Default: 5.00000000E-001
Description: b0
_B1
Type: real
Default: -7.92439000E+001
Description: b1
_B2
Type: real
Default: 1.63725000E+001
Description: b2
_B3
Type: real
Default: 2.08129000E+000
Description: b3
_B4
Type: real
Default: 7.50769000E+000
Description: b4
_B5
Type: real
Default: -1.01861000E+001
Description: b5
GGA_C_SPBE
PBE correlation to be used with the SSB exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 0.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta constant
_GAMMA
Type: real
Default: 3.10906909E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_TAU_HCTH
correlation part of tau-hcth
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 6.52620000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 6.36380000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.40800000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -3.37550000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 4.13850000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -9.08600000E-001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -5.49000000E-002
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 1.74800000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
GGA_C_TCA
Tognetti, Cortona, Adamo
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_TM_LYP
Thakkar and McCarthy reparametrization, also known as reLYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 3.93000000E-002
Description: Parameter a of LYP
_B
Type: real
Default: 2.10000000E-001
Description: Parameter b of LYP
_C
Type: real
Default: 4.10000000E-001
Description: Parameter c of LYP
_D
Type: real
Default: 1.50000000E-001
Description: Parameter d of LYP
GGA_C_TM_PBE
Thakkar and McCarthy reparametrization
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: -5.27280000E-002
Description: beta constant
_GAMMA
Type: real
Default: -1.56000000E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_W94
Wilson 94 (Eq. 25)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_WI
Wilson & Ivanov
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -6.52000000E-002
Description: a parameter
_B
Type: real
Default: 7.00000000E-004
Description: b parameter
_C
Type: real
Default: 2.10000000E-001
Description: c parameter
_D
Type: real
Default: 1.00000000E-003
Description: d parameter
_K
Type: real
Default: 1.00000000E-003
Description: k parameter
GGA_C_WI0
Wilson & Ivanov initial version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -4.40000000E-001
Description: a parameter
_B
Type: real
Default: 3.24070000E-003
Description: b parameter
_C
Type: real
Default: 7.80000000E+000
Description: c parameter
_D
Type: real
Default: 7.30000000E-003
Description: d parameter
_K
Type: real
Default: 3.11000000E-004
Description: k parameter
GGA_C_WL
Wilson & Levy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_XPBE
Extended PBE by Xu & Goddard III
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: Multiplies the A t^2 term. Used in the SPBE functional
_BETA
Type: real
Default: 8.98090000E-002
Description: beta constant
_GAMMA
Type: real
Default: 2.04335577E-002
Description: (1 - ln(2))/Pi^2 in the PBE
_TSCALE
Type: real
Default: 1.00000000E+000
Description: Scaling for t, used in the BKL functionals
GGA_C_ZPBEINT
spin-dependent gradient correction to PBEint
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_ZPBESOL
spin-dependent gradient correction to PBEsol
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_ZVPBEINT
another spin-dependent correction to PBEint
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_ZVPBELOC
PBEloc variation with enhanced compatibility with exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_C_ZVPBESOL
another spin-dependent correction to PBEsol
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_ABSP1
gamma-TFvW form by Acharya et al [\(g = 1 - 1.412/N^{1/3}\)]
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_ABSP2
gamma-TFvW form by Acharya et al [\(g = 1 - 1.332/N^{1/3}\)]
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_ABSP3
gamma-TFvW form by Acharya et al [\(g = 1 - 1.513/N^{0.35}]\)
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_ABSP4
gamma-TFvW form by Acharya et al [\(g = l = 1/(1 + 1.332/N^{1/3})\)]
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_APBE
mu fixed from the semiclassical neutral atom
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_APBEINT
interpolated version of APBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_BALTIN
TF-lambda-vW form by Baltin (l = 5/9)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 5.55555556E-001
Description: Lambda
GGA_K_DK
DePristo and Kress
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: constant term in numerator
_A1
Type: real
Default: 2.89491527E-003
Description: coefficient for x^2 in numerator
_A2
Type: real
Default: 1.32613122E-004
Description: coefficient for x^4 in numerator
_A3
Type: real
Default: -5.54039864E-007
Description: coefficient for x^6 in numerator
_A4
Type: real
Default: 2.29777723E-009
Description: coefficient for x^8 in numerator
_B0
Type: real
Default: 1.00000000E+000
Description: constant term in denominator
_B1
Type: real
Default: -1.52363962E-004
Description: coefficient for x^2 in denominator
_B2
Type: real
Default: 9.28407210E-005
Description: coefficient for x^4 in denominator
_B3
Type: real
Default: 8.39862070E-008
Description: coefficient for x^6 in denominator
_B4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in denominator
GGA_K_ERNZERHOF
Ernzerhof
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.35000000E+002
Description: constant term in numerator
_A1
Type: real
Default: 4.60748620E-001
Description: coefficient for x^2 in numerator
_A2
Type: real
Default: 1.35388578E-003
Description: coefficient for x^4 in numerator
_A3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in numerator
_A4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in numerator
_B0
Type: real
Default: 1.35000000E+002
Description: constant term in denominator
_B1
Type: real
Default: 4.93659235E-002
Description: coefficient for x^2 in denominator
_B2
Type: real
Default: 0.00000000E+000
Description: coefficient for x^4 in denominator
_B3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in denominator
_B4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in denominator
GGA_K_EXP4
Intermediate form between PBE3 and PBE4
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_FR_B88
Fuentealba & Reyes (B88 version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_FR_PW86
Fuentealba & Reyes (PW86 version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_GDS08
Combined analytical theory with Monte Carlo sampling
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 8.60000000E-001
Description: linear term
_B
Type: real
Default: 2.24000000E-001
Description: term proportional to the logarithm of the density
_C
Type: real
Default: 0.00000000E+000
Description: term proportional to the square of the logarithm of the density
_GAMMA
Type: real
Default: 0.00000000E+000
Description: TF-lambda-vW gamma coefficient
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW lambda coefficient
GGA_K_GE2
Second-order gradient expansion of the kinetic energy density
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 1.11111111E-001
Description: Lambda
GGA_K_GHDS10
As GDS08 but for an electron gas with spin
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.02000000E+000
Description: linear term
_B
Type: real
Default: 1.63000000E-001
Description: term proportional to the logarithm of the density
_C
Type: real
Default: 0.00000000E+000
Description: term proportional to the square of the logarithm of the density
_GAMMA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW gamma coefficient
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW lambda coefficient
GGA_K_GHDS10R
Reparametrized GHDS10
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 6.14340000E-002
Description: linear term
_B
Type: real
Default: 6.13170000E-003
Description: term proportional to the logarithm of the density
_C
Type: real
Default: 0.00000000E+000
Description: term proportional to the square of the logarithm of the density
_GAMMA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW gamma coefficient
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW lambda coefficient
GGA_K_GOLDEN
TF-lambda-vW form by Golden (l = 13/45)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 2.88888889E-001
Description: Lambda
GGA_K_GP85
gamma-TFvW form by Ghosh and Parr
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_GR
gamma-TFvW form by Gazquez and Robles
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_LC94
Lembarki & Chermette
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 9.39070000E-002
Description: a parameter
_ALPHA
Type: real
Default: 1.00000000E+002
Description: alpha parameter
_B
Type: real
Default: 7.63200000E+001
Description: b parameter
_C
Type: real
Default: 2.66080000E-001
Description: c parameter
_D
Type: real
Default: -8.09615000E-002
Description: d parameter
_EXPO
Type: real
Default: 4.00000000E+000
Description: exponent
_F
Type: real
Default: 5.77670000E-005
Description: f parameter
GGA_K_LGAP
LGAP by Constantin et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.00000000E-001
Description: kappa parameter
_MU1
Type: real
Default: 1.63750000E-002
Description: mu1 parameter
_MU2
Type: real
Default: 2.31734070E-001
Description: mu2 parameter
_MU3
Type: real
Default: 3.65365165E-002
Description: mu3 parameter
GGA_K_LGAP_GE
LGAP-GE by Constantin et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_MU1
Type: real
Default: 1.31000000E-002
Description: mu1 parameter
_MU2
Type: real
Default: 1.85280000E-001
Description: mu2 parameter
_MU3
Type: real
Default: 2.62000000E-002
Description: mu3 parameter
GGA_K_LIEB
TF-lambda-vW form by Lieb (l = 0.185909191)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 1.85909191E-001
Description: Lambda
GGA_K_LKT
Luo-Karasiev-Trickey GGA kinetic
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.30000000E+000
Description: a
GGA_K_LLP
Lee, Lee & Parr
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_LUDENA
gamma-TFvW form by Ludena
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_MEYER
Meyer, Wang, and Young
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_OL1
Ou-Yang and Levy v.1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_OL2
Ou-Yang and Levy v.2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_PBE2
Three parameter PBE-like expansion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 2.94200000E-001
Description: a
_C1
Type: real
Default: 2.03090000E+000
Description: c1
_C2
Type: real
Default: 0.00000000E+000
Description: c2
_C3
Type: real
Default: 0.00000000E+000
Description: c3
GGA_K_PBE3
Three parameter PBE-like expansion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.13550000E+000
Description: a
_C1
Type: real
Default: -3.74250000E+000
Description: c1
_C2
Type: real
Default: 5.02580000E+001
Description: c2
_C3
Type: real
Default: 0.00000000E+000
Description: c3
GGA_K_PBE4
Four parameter PBE-like expansion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.71070000E+000
Description: a
_C1
Type: real
Default: -7.23330000E+000
Description: c1
_C2
Type: real
Default: 6.16450000E+001
Description: c2
_C3
Type: real
Default: -9.36830000E+001
Description: c3
GGA_K_PEARSON
Pearson 1992
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_PERDEW
Perdew
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: constant term in numerator
_A1
Type: real
Default: 1.45458339E+000
Description: coefficient for x^2 in numerator
_A2
Type: real
Default: 4.43216173E-003
Description: coefficient for x^4 in numerator
_A3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in numerator
_A4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in numerator
_B0
Type: real
Default: 1.00000000E+000
Description: constant term in denominator
_B1
Type: real
Default: 1.45153587E+000
Description: coefficient for x^2 in denominator
_B2
Type: real
Default: 0.00000000E+000
Description: coefficient for x^4 in denominator
_B3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in denominator
_B4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in denominator
GGA_K_PG1
PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_MU
Type: real
Default: 1.00000000E+000
Description: Prefactor in exponent
GGA_K_RATIONAL_P
RATIONAL\(^{p}\) by Lehtomaki and Lopez-Acevedo (by default \(p=3/2\), \(C_{2}=0.7687\))
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C2
Type: real
Default: 7.68700000E-001
Description: Coefficient for s^2
_P
Type: real
Default: 1.50000000E+000
Description: Exponent
GGA_K_REVAPBE
revised APBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_REVAPBEINT
interpolated version of revAPBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_TFVW
Thomas-Fermi plus von Weiszaecker correction
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: Lambda
GGA_K_TFVW_OPT
empirically optimized gamma-TFvW form
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 6.97000000E-001
Description: Gamma
_LAMBDA
Type: real
Default: 5.99000000E-001
Description: Lambda
GGA_K_THAKKAR
Thakkar 1992
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_TKVLN
Trickey, Karasiev, and Vela
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.59600000E-002
Description: linear term
_B
Type: real
Default: 6.55450000E-003
Description: term proportional to the logarithm of the density
_C
Type: real
Default: 2.31310000E-004
Description: term proportional to the square of the logarithm of the density
_GAMMA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW gamma coefficient
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: TF-lambda-vW lambda coefficient
GGA_K_TW1
Tran and Wesolowski set 1 (Table II)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_TW2
Tran and Wesolowski set 2 (Table II)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_TW3
Tran and Wesolowski set 3 (Table II)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_TW4
Tran and Wesolowski set 4 (Table II)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_K_VJKS
Vitos, Johansson, Kollar, and Skriver
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: constant term in numerator
_A1
Type: real
Default: 1.47176273E-002
Description: coefficient for x^2 in numerator
_A2
Type: real
Default: 0.00000000E+000
Description: coefficient for x^4 in numerator
_A3
Type: real
Default: -1.92041595E-007
Description: coefficient for x^6 in numerator
_A4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in numerator
_B0
Type: real
Default: 1.00000000E+000
Description: constant term in denominator
_B1
Type: real
Default: 1.07140509E-002
Description: coefficient for x^2 in denominator
_B2
Type: real
Default: 1.16704954E-005
Description: coefficient for x^4 in denominator
_B3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in denominator
_B4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in denominator
GGA_K_VSK
Vitos, Skriver, and Kollar
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: constant term in numerator
_A1
Type: real
Default: 2.89491527E-003
Description: coefficient for x^2 in numerator
_A2
Type: real
Default: 0.00000000E+000
Description: coefficient for x^4 in numerator
_A3
Type: real
Default: 1.00849663E-007
Description: coefficient for x^6 in numerator
_A4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in numerator
_B0
Type: real
Default: 1.00000000E+000
Description: constant term in denominator
_B1
Type: real
Default: -1.52363962E-004
Description: coefficient for x^2 in denominator
_B2
Type: real
Default: 3.67722064E-006
Description: coefficient for x^4 in denominator
_B3
Type: real
Default: 0.00000000E+000
Description: coefficient for x^6 in denominator
_B4
Type: real
Default: 0.00000000E+000
Description: coefficient for x^8 in denominator
GGA_K_VT84F
VT84F by Karasiev et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.29650000E+000
Description: alpha parameter
_MU
Type: real
Default: 2.77800000E+000
Description: mu parameter
GGA_K_VW
von Weiszaecker correction to Thomas-Fermi
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 0.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 1.00000000E+000
Description: Lambda
GGA_K_YT65
TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: Gamma
_LAMBDA
Type: real
Default: 2.00000000E-001
Description: Lambda
GGA_XC_B97_3C
Becke 97-3c by Grimme et. al.
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 6.35047000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 5.53210300E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.53015750E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.43788000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.44442000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 1.63743600E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.07661600E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -4.69912000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 3.32244200E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
GGA_XC_B97_D
Becke 97-D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 6.90410000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 6.30270000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.49712000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.23400000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.56208000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 1.94293000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.08662000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -5.21270000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 3.25429000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
GGA_XC_B97_GGA1
Becke 97 GGA-1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 7.96100000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 5.70600000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.49820000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 4.88300000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.11700000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 2.32350000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.10680000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -8.76500000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 4.26390000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
GGA_XC_BEEFVDW
BEEF-vdW exchange-correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_DLB97
dispersionless-optimized B97
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -9.08688969E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.23683738E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 3.27806838E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.23030994E+001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 1.87758545E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -8.69005644E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 2.53490826E+000
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: -1.10285303E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 7.26712040E-001
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
GGA_XC_EDF1
EDF1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_HCTH_120
HCTH/120
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 5.14730000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 6.92982000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -2.47073000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 2.31098000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -1.13234000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 4.89508000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.60699000E-001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 4.32917000E-001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -1.99247000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 2.48531000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.09163000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -7.47215000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 5.07833000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -4.10746000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 1.17173000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_147
HCTH/147
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 5.42352000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 7.01464000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -2.83822000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 3.50329000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -2.04284000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.62576000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 1.71436000E-002
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -1.30636000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 1.05747000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 8.85429000E-001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.09025000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -7.99194000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 5.57212000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -5.86760000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 3.04544000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_407
HCTH/407
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 5.89076000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 4.42374000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.92218000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 4.25721000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -4.20052000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.18777000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.40292000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 5.61741000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -9.17923000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 6.24798000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.08184000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -5.18339000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 3.42562000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -2.62901000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 2.28855000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_407P
HCTH/407+
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 7.36040000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.02700000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.00750000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 2.06110000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -2.94180000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 8.03020000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.04790000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 4.98070000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -1.28900000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 9.64460000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.08018000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -4.11700000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 2.43680000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 1.38900000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: -1.35290000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_93
HCTH/93
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 7.29974000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.35287000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.15430000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 8.08564000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -4.47857000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.22601000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -3.38622000E-002
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -1.25170000E-002
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -8.02496000E-001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 1.55396000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.09320000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -7.44056000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 5.59920000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -6.78549000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 4.49357000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_P14
HCTH p=1/4
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 8.21827000E-002
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 4.56466000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.35529000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 1.33820000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -3.17493000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.82414000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 3.18843000E-002
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -1.78512000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 2.39795000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: -8.76909000E-001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.03161000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -3.60781000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 3.51994000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -4.95944000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 2.41165000E+000
Description: u^4 coefficient for exchange
GGA_XC_HCTH_P76
HCTH p=7/6
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.92949000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -5.73335000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 5.08757000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -1.35475000E+002
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 1.01268000E+002
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: -3.92143000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.10098000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -9.14050000E-002
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -8.59723000E-001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 2.07184000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.16525000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -5.83033000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 2.51769000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 3.81278000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: -5.45906000E+000
Description: u^4 coefficient for exchange
GGA_XC_HLE16
high local exchange 2016
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 2.94538000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 2.21187000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -9.61090000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 2.12860500E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -2.10026000E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.93885000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.20146000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 2.80870500E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -4.58961500E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 3.12399000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.35230000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -6.47923750E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 4.28202500E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -3.28626250E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 2.86068750E+000
Description: u^4 coefficient for exchange
GGA_XC_KT1
Keal and Tozer, version 1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_KT2
Keal and Tozer, version 2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_KT3
Keal and Tozer, version 3
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_MOHLYP
Functional for organometallic chemistry
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_MOHLYP2
Functional for barrier heights
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_MPWLYP1W
mPWLYP1w
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_NCAP
NCAP exchange + P86 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_OBLYP_D
oBLYP-D functional of Goerigk and Grimme
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_OPBE_D
oPBE-D functional of Goerigk and Grimme
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_OPWLYP_D
oPWLYP-D functional of Goerigk and Grimme
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_PBE1W
PBE1W
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_PBELYP1W
PBELYP1W
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_TH1
Tozer and Handy v. 1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_W_0
Type: real
Default: -7.28255000E-001
Description: w[0]
_W_10
Type: real
Default: 4.61795000E-002
Description: w[10]
_W_11
Type: real
Default: -7.57191000E-003
Description: w[11]
_W_12
Type: real
Default: -2.42717000E-003
Description: w[12]
_W_13
Type: real
Default: 4.28140000E-002
Description: w[13]
_W_14
Type: real
Default: -7.44891000E-002
Description: w[14]
_W_15
Type: real
Default: 3.86577000E-002
Description: w[15]
_W_16
Type: real
Default: -3.52519000E-001
Description: w[16]
_W_17
Type: real
Default: 2.19805000E+000
Description: w[17]
_W_18
Type: real
Default: -3.72927000E+000
Description: w[18]
_W_19
Type: real
Default: 1.94441000E+000
Description: w[19]
_W_1
Type: real
Default: 3.31699000E-001
Description: w[1]
_W_20
Type: real
Default: 1.28877000E-001
Description: w[20]
_W_2
Type: real
Default: -1.02946000E+000
Description: w[2]
_W_3
Type: real
Default: 2.35703000E-001
Description: w[3]
_W_4
Type: real
Default: -8.76221000E-002
Description: w[4]
_W_5
Type: real
Default: 1.40854000E-001
Description: w[5]
_W_6
Type: real
Default: 3.36982000E-002
Description: w[6]
_W_7
Type: real
Default: -3.53615000E-002
Description: w[7]
_W_8
Type: real
Default: 4.97930000E-003
Description: w[8]
_W_9
Type: real
Default: -6.45900000E-002
Description: w[9]
GGA_XC_TH2
Tozer and Handy v. 2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_TH3
Tozer and Handy v. 3
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_TH4
Tozer and Handy v. 4
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_XC_TH_FC
Tozer and Handy v. FC
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_W_0
Type: real
Default: -8.64448000E-001
Description: w[0]
_W_10
Type: real
Default: 5.56080000E-002
Description: w[10]
_W_11
Type: real
Default: -9.36227000E-003
Description: w[11]
_W_12
Type: real
Default: 0.00000000E+000
Description: w[12]
_W_13
Type: real
Default: 0.00000000E+000
Description: w[13]
_W_14
Type: real
Default: 0.00000000E+000
Description: w[14]
_W_15
Type: real
Default: 0.00000000E+000
Description: w[15]
_W_16
Type: real
Default: 0.00000000E+000
Description: w[16]
_W_17
Type: real
Default: 0.00000000E+000
Description: w[17]
_W_18
Type: real
Default: 0.00000000E+000
Description: w[18]
_W_19
Type: real
Default: 0.00000000E+000
Description: w[19]
_W_1
Type: real
Default: 5.65130000E-001
Description: w[1]
_W_20
Type: real
Default: 0.00000000E+000
Description: w[20]
_W_2
Type: real
Default: -1.27306000E+000
Description: w[2]
_W_3
Type: real
Default: 3.09681000E-001
Description: w[3]
_W_4
Type: real
Default: -2.87658000E-001
Description: w[4]
_W_5
Type: real
Default: 5.88767000E-001
Description: w[5]
_W_6
Type: real
Default: -2.52700000E-001
Description: w[6]
_W_7
Type: real
Default: 2.23563000E-002
Description: w[7]
_W_8
Type: real
Default: 1.40131000E-002
Description: w[8]
_W_9
Type: real
Default: -8.26608000E-002
Description: w[9]
GGA_XC_TH_FCFO
Tozer and Handy v. FCFO
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_W_0
Type: real
Default: -8.64448000E-001
Description: w[0]
_W_10
Type: real
Default: 5.56080000E-002
Description: w[10]
_W_11
Type: real
Default: -9.36227000E-003
Description: w[11]
_W_12
Type: real
Default: -6.77146000E-003
Description: w[12]
_W_13
Type: real
Default: 5.15199000E-002
Description: w[13]
_W_14
Type: real
Default: -8.74213000E-002
Description: w[14]
_W_15
Type: real
Default: 4.23827000E-002
Description: w[15]
_W_16
Type: real
Default: 4.31940000E-001
Description: w[16]
_W_17
Type: real
Default: -6.91153000E-001
Description: w[17]
_W_18
Type: real
Default: -6.37866000E-001
Description: w[18]
_W_19
Type: real
Default: 1.07565000E+000
Description: w[19]
_W_1
Type: real
Default: 5.65130000E-001
Description: w[1]
_W_20
Type: real
Default: 0.00000000E+000
Description: w[20]
_W_2
Type: real
Default: -1.27306000E+000
Description: w[2]
_W_3
Type: real
Default: 3.09681000E-001
Description: w[3]
_W_4
Type: real
Default: -2.87658000E-001
Description: w[4]
_W_5
Type: real
Default: 5.88767000E-001
Description: w[5]
_W_6
Type: real
Default: -2.52700000E-001
Description: w[6]
_W_7
Type: real
Default: 2.23563000E-002
Description: w[7]
_W_8
Type: real
Default: 1.40131000E-002
Description: w[8]
_W_9
Type: real
Default: -8.26608000E-002
Description: w[9]
GGA_XC_TH_FCO
Tozer and Handy v. FCO
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_W_0
Type: real
Default: -9.62998000E-001
Description: w[0]
_W_10
Type: real
Default: 3.83072000E-002
Description: w[10]
_W_11
Type: real
Default: -5.26905000E-003
Description: w[11]
_W_12
Type: real
Default: -3.81514000E-003
Description: w[12]
_W_13
Type: real
Default: 3.21541000E-002
Description: w[13]
_W_14
Type: real
Default: -5.68280000E-002
Description: w[14]
_W_15
Type: real
Default: 2.88585000E-002
Description: w[15]
_W_16
Type: real
Default: 3.68326000E-001
Description: w[16]
_W_17
Type: real
Default: -3.28799000E-001
Description: w[17]
_W_18
Type: real
Default: -1.22595000E+000
Description: w[18]
_W_19
Type: real
Default: 1.36412000E+000
Description: w[19]
_W_1
Type: real
Default: 8.60233000E-001
Description: w[1]
_W_20
Type: real
Default: 0.00000000E+000
Description: w[20]
_W_2
Type: real
Default: -1.54092000E+000
Description: w[2]
_W_3
Type: real
Default: 3.81602000E-001
Description: w[3]
_W_4
Type: real
Default: -2.10208000E-001
Description: w[4]
_W_5
Type: real
Default: 3.91496000E-001
Description: w[5]
_W_6
Type: real
Default: -1.07660000E-001
Description: w[6]
_W_7
Type: real
Default: -1.05324000E-002
Description: w[7]
_W_8
Type: real
Default: 8.37384000E-003
Description: w[8]
_W_9
Type: real
Default: -6.17859000E-002
Description: w[9]
GGA_XC_VV10
Vydrov and Van Voorhis
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 5.90000000E+000
Description: VV10 b parameter
_C
Type: real
Default: 9.30000000E-003
Description: VV10 C parameter
GGA_XC_XLYP
XLYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_2D_B86
Becke 86 in 2D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_2D_B86_MGC
Becke 86 with modified gradient correction for 2D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_2D_B88
Becke 88 in 2D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_2D_PBE
Perdew, Burke & Ernzerhof in 2D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_AIRY
Constantin et al based on the Airy gas
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 4.11060000E-002
Description: a1 parameter
_A10
Type: real
Default: 3.47380400E+000
Description: a10 parameter
_A2
Type: real
Default: 2.62671200E+000
Description: a2 parameter
_A3
Type: real
Default: 9.20700000E-002
Description: a3 parameter
_A4
Type: real
Default: 6.57946000E-001
Description: a4 parameter
_A5
Type: real
Default: 1.33983631E+002
Description: a5 parameter
_A6
Type: real
Default: 3.21706300E+000
Description: a6 parameter
_A7
Type: real
Default: 1.36707378E+002
Description: a7 parameter
_A8
Type: real
Default: 3.22347600E+000
Description: a8 parameter
_A9
Type: real
Default: 2.67548400E+000
Description: a9 parameter
GGA_X_AK13
Armiento & Kuemmel 2013
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B1
Type: real
Default: 1.74959016E+000
Description: B1
_B2
Type: real
Default: -1.62613337E+000
Description: B2
GGA_X_AM05
Armiento & Mattsson 05
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 2.80400000E+000
Description: alpha
_C
Type: real
Default: 7.16800000E-001
Description: c
GGA_X_APBE
mu fixed from the semiclassical neutral atom
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.60000000E-001
Description: Coefficient of the 2nd order expansion
GGA_X_B86
Becke 86
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.86878069E-003
Description: Small x limit
_GAMMA
Type: real
Default: 4.00000000E-003
Description: Parameter in the denominator
_OMEGA
Type: real
Default: 1.00000000E+000
Description: Exponent of denominator
GGA_X_B86_MGC
Becke 86 with modified gradient correction
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.02997989E-003
Description: Small x limit
_GAMMA
Type: real
Default: 7.00000000E-003
Description: Parameter in the denominator
_OMEGA
Type: real
Default: 8.00000000E-001
Description: Exponent of denominator
GGA_X_B86_R
Revised Becke 86 with modified gradient correction
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.03151949E-003
Description: Small x limit
_GAMMA
Type: real
Default: 2.85566417E-003
Description: Parameter in the denominator
_OMEGA
Type: real
Default: 8.00000000E-001
Description: Exponent of denominator
GGA_X_B88
Becke 88
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.20000000E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88M
Becke 88 reoptimized to be used with tau1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.50000000E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88_6311G
Becke 88 reoptimized with the 6-311G** basis set
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 5.10000000E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_BAYESIAN
Bayesian best fit for the enhancement factor
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_BCGP
Burke, Cancio, Gould, and Pittalis
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.49000000E-001
Description: Coefficient of the 2nd order expansion
GGA_X_BEEFVDW
BEEF-vdW exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_BKL1
Exchange part of type-I band gap functional by Bhattacharjee, Koshi and Lee
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E-002
Description: alpha
_BETA
Type: real
Default: 2.50000000E+000
Description: beta
_GAMMA
Type: real
Default: 9.80000000E-001
Description: gamma
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa
_MU1
Type: real
Default: 2.73028573E-001
Description: mu1 = mu / kappa
GGA_X_BKL2
Exchange part of type-II band gap functional by Bhattacharjee, Koshi and Lee
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E-002
Description: alpha
_BETA
Type: real
Default: 5.00000000E-001
Description: beta
_GAMMA
Type: real
Default: 9.60000000E-001
Description: gamma
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa
_MU1
Type: real
Default: 2.73028573E-001
Description: mu1 = mu / kappa
GGA_X_BPCCAC
BPCCAC (GRAC for the energy)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_C09X
C09x to be used with the VdW of Rutgers-Chalmers
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_CAP
Correct Asymptotic Potential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHAOAX
Type: real
Default: -2.19514973E-001
Description: alphaoAx
_C
Type: real
Default: 5.24053395E-002
Description: c
GGA_X_CHACHIYO
Chachiyo exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_DF3_OPT1
Becke 88 reoptimized by Chakraborty et al for use with vdW functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 1.89038117E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 7.61598219E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_DF3_OPT2
Becke 86 reoptimized by Chakraborty et al for use with vdW functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.03151949E-003
Description: Small x limit
_GAMMA
Type: real
Default: 3.50261981E-003
Description: Parameter in the denominator
_OMEGA
Type: real
Default: 8.00000000E-001
Description: Exponent of denominator
GGA_X_DK87_R1
dePristo & Kress 87 version R1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 8.61504000E-001
Description: a1 parameter
_ALPHA
Type: real
Default: 1.00000000E+000
Description: alpha parameter
_B1
Type: real
Default: 4.42860000E-002
Description: b1 parameter
GGA_X_DK87_R2
dePristo & Kress 87 version R2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 8.61213000E-001
Description: a1 parameter
_ALPHA
Type: real
Default: 9.80000000E-001
Description: alpha parameter
_B1
Type: real
Default: 4.20760000E-002
Description: b1 parameter
GGA_X_EB88
Non-empirical (excogitated) B88 functional of Becke and Elliott
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.96850263E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_ECMV92
Engel, Chevary, Macdonald and Vosko
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 2.78428000E+001
Description: a1
_A2
Type: real
Default: 1.17683000E+001
Description: a2
_A3
Type: real
Default: 0.00000000E+000
Description: a3
_B1
Type: real
Default: 2.75026000E+001
Description: b1
_B2
Type: real
Default: 5.77280000E+000
Description: b2
_B3
Type: real
Default: 0.00000000E+000
Description: b3
GGA_X_EV93
Engel and Vosko
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 1.64712700E+000
Description: a1
_A2
Type: real
Default: 9.80118000E-001
Description: a2
_A3
Type: real
Default: 1.73990000E-002
Description: a3
_B1
Type: real
Default: 1.52367100E+000
Description: b1
_B2
Type: real
Default: 3.67229000E-001
Description: b2
_B3
Type: real
Default: 1.12820000E-002
Description: b3
GGA_X_FD_LB94
Functional derivative recovered from the stray LB94 potential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 5.00000000E-002
Description: beta parameter
GGA_X_FD_REVLB94
Revised FD_LB94
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.00000000E-003
Description: beta parameter
GGA_X_FT97_A
Filatov & Thiel 97 (version A)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA0
Type: real
Default: 2.93000000E-003
Description: beta0
_BETA1
Type: real
Default: 0.00000000E+000
Description: beta1
_BETA2
Type: real
Default: 0.00000000E+000
Description: beta2
GGA_X_FT97_B
Filatov & Thiel 97 (version B)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA0
Type: real
Default: 2.91364400E-003
Description: beta0
_BETA1
Type: real
Default: 9.47416900E-004
Description: beta1
_BETA2
Type: real
Default: 6.25574632E+006
Description: beta2
GGA_X_G96
Gill 96
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_GAM
Minnesota GAM exhange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CC00
Type: real
Default: 1.32730000E+000
Description: _CC00
_CC01
Type: real
Default: 8.86102000E-001
Description: _CC01
_CC02
Type: real
Default: -5.73833000E+000
Description: _CC02
_CC03
Type: real
Default: 8.60197000E+000
Description: _CC03
_CC10
Type: real
Default: -7.86018000E-001
Description: _CC10
_CC11
Type: real
Default: -4.78787000E+000
Description: _CC11
_CC12
Type: real
Default: 3.90989000E+000
Description: _CC12
_CC13
Type: real
Default: -2.11611000E+000
Description: _CC13
_CC20
Type: real
Default: 8.02575000E-001
Description: _CC20
_CC21
Type: real
Default: 1.44363000E+001
Description: _CC21
_CC22
Type: real
Default: 8.42735000E+000
Description: _CC22
_CC23
Type: real
Default: -6.21552000E+000
Description: _CC23
_CC30
Type: real
Default: -1.42331000E-001
Description: _CC30
_CC31
Type: real
Default: -1.34598000E+001
Description: _CC31
_CC32
Type: real
Default: 1.52355000E+000
Description: _CC32
_CC33
Type: real
Default: -1.00530000E+001
Description: _CC33
GGA_X_GG99
Gilbert and Gill 1999
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_HCTH_A
HCTH-A
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.20000000E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_C0
Type: real
Default: 1.09878000E+000
Description: LDA coefficient
_C1
Type: real
Default: -2.51173000E+000
Description: B88 coefficient
_C2
Type: real
Default: 1.56233000E-002
Description: dB88/dbeta coefficient
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_HJS_B88
HJS screened exchange B88 version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 9.68615000E-003
Description: a0
_A1
Type: real
Default: -2.42498000E-002
Description: a1
_A2
Type: real
Default: 2.59009000E-002
Description: a2
_A3
Type: real
Default: -1.36606000E-002
Description: a3
_A4
Type: real
Default: 3.09606000E-003
Description: a4
_A5
Type: real
Default: -7.32583000E-005
Description: a5
_B0
Type: real
Default: -2.50356000E+000
Description: b0
_B1
Type: real
Default: 2.79656000E+000
Description: b1
_B2
Type: real
Default: -1.79401000E+000
Description: b2
_B3
Type: real
Default: 7.14888000E-001
Description: b3
_B4
Type: real
Default: -1.65924000E-001
Description: b4
_B5
Type: real
Default: 1.18379000E-002
Description: b5
_B6
Type: real
Default: 3.78060000E-003
Description: b6
_B7
Type: real
Default: -1.57905000E-004
Description: b7
_B8
Type: real
Default: 1.45323000E-006
Description: b8
_OMEGA
Type: real
Default: 1.10000000E-001
Description: omega
GGA_X_HJS_B88_V2
HJS screened exchange B88 corrected version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.53933000E-002
Description: a0
_A1
Type: real
Default: -6.73075000E-002
Description: a1
_A2
Type: real
Default: 8.91476000E-002
Description: a2
_A3
Type: real
Default: -4.54168000E-002
Description: a3
_A4
Type: real
Default: -7.65813000E-003
Description: a4
_A5
Type: real
Default: 1.42506000E-002
Description: a5
_B0
Type: real
Default: -2.65060000E+000
Description: b0
_B1
Type: real
Default: 3.91108000E+000
Description: b1
_B2
Type: real
Default: -3.31509000E+000
Description: b2
_B3
Type: real
Default: 1.54485000E+000
Description: b3
_B4
Type: real
Default: -1.98386000E-001
Description: b4
_B5
Type: real
Default: -1.36112000E-001
Description: b5
_B6
Type: real
Default: 6.47862000E-002
Description: b6
_B7
Type: real
Default: 1.59586000E-002
Description: b7
_B8
Type: real
Default: -2.45066000E-004
Description: b8
_OMEGA
Type: real
Default: 1.10000000E-001
Description: omega
GGA_X_HJS_B97X
HJS screened exchange B97x version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.73550000E-003
Description: a0
_A1
Type: real
Default: 4.32970000E-002
Description: a1
_A2
Type: real
Default: -6.69379000E-002
Description: a2
_A3
Type: real
Default: 6.99060000E-002
Description: a3
_A4
Type: real
Default: -4.74635000E-002
Description: a4
_A5
Type: real
Default: 1.53092000E-002
Description: a5
_B0
Type: real
Default: 1.58279000E+001
Description: b0
_B1
Type: real
Default: -2.68145000E+001
Description: b1
_B2
Type: real
Default: 1.78127000E+001
Description: b2
_B3
Type: real
Default: -5.98246000E+000
Description: b3
_B4
Type: real
Default: 1.25408000E+000
Description: b4
_B5
Type: real
Default: -2.70783000E-001
Description: b5
_B6
Type: real
Default: 9.19536000E-002
Description: b6
_B7
Type: real
Default: -1.40960000E-002
Description: b7
_B8
Type: real
Default: 4.54660000E-003
Description: b8
_OMEGA
Type: real
Default: 1.10000000E-001
Description: omega
GGA_X_HJS_PBE
HJS screened exchange PBE version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.59941000E-002
Description: a0
_A1
Type: real
Default: 8.52995000E-002
Description: a1
_A2
Type: real
Default: -1.60368000E-001
Description: a2
_A3
Type: real
Default: 1.52645000E-001
Description: a3
_A4
Type: real
Default: -9.71263000E-002
Description: a4
_A5
Type: real
Default: 4.22061000E-002
Description: a5
_B0
Type: real
Default: 5.33319000E+000
Description: b0
_B1
Type: real
Default: -1.24780000E+001
Description: b1
_B2
Type: real
Default: 1.10988000E+001
Description: b2
_B3
Type: real
Default: -5.11013000E+000
Description: b3
_B4
Type: real
Default: 1.71468000E+000
Description: b4
_B5
Type: real
Default: -6.10380000E-001
Description: b5
_B6
Type: real
Default: 3.07555000E-001
Description: b6
_B7
Type: real
Default: -7.70547000E-002
Description: b7
_B8
Type: real
Default: 3.34840000E-002
Description: b8
_OMEGA
Type: real
Default: 1.10000000E-001
Description: omega
GGA_X_HJS_PBE_SOL
HJS screened exchange PBE_SOL version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 4.73330000E-003
Description: a0
_A1
Type: real
Default: 4.03304000E-002
Description: a1
_A2
Type: real
Default: -5.74615000E-002
Description: a2
_A3
Type: real
Default: 4.35395000E-002
Description: a3
_A4
Type: real
Default: -2.16251000E-002
Description: a4
_A5
Type: real
Default: 6.37210000E-003
Description: a5
_B0
Type: real
Default: 8.52056000E+000
Description: b0
_B1
Type: real
Default: -1.39885000E+001
Description: b1
_B2
Type: real
Default: 9.28583000E+000
Description: b2
_B3
Type: real
Default: -3.27287000E+000
Description: b3
_B4
Type: real
Default: 8.43499000E-001
Description: b4
_B5
Type: real
Default: -2.35543000E-001
Description: b5
_B6
Type: real
Default: 8.47074000E-002
Description: b6
_B7
Type: real
Default: -1.71561000E-002
Description: b7
_B8
Type: real
Default: 5.05520000E-003
Description: b8
_OMEGA
Type: real
Default: 1.10000000E-001
Description: omega
GGA_X_HTBS
Haas, Tran, Blaha, and Schwarz
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_ITYH
Short-range recipe for B88 functional - erf
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 2.00000000E-001
Description: screening parameter
GGA_X_ITYH_OPTX
Short-range recipe for OPTX functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.05151000E+000
Description: a
_B
Type: real
Default: 1.53858184E+000
Description: b
_GAMMA
Type: real
Default: 6.00000000E-003
Description: gamma
_OMEGA
Type: real
Default: 2.00000000E-001
Description: omega
GGA_X_ITYH_PBE
Short-range recipe for PBE functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range-separation parameter
GGA_X_KGG99
Gilbert and Gill 1999 (mixed)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_KT1
Exchange part of Keal and Tozer version 1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_DELTA
Type: real
Default: 1.00000000E-001
Description: delta
_GAMMA
Type: real
Default: -6.00000000E-003
Description: gamma
GGA_X_LAG
Local Airy Gas
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A1
Type: real
Default: 4.11060000E-002
Description: a1 parameter
_A10
Type: real
Default: 0.00000000E+000
Description: a10 parameter
_A2
Type: real
Default: 2.62671200E+000
Description: a2 parameter
_A3
Type: real
Default: 9.20700000E-002
Description: a3 parameter
_A4
Type: real
Default: 6.57946000E-001
Description: a4 parameter
_A5
Type: real
Default: 0.00000000E+000
Description: a5 parameter
_A6
Type: real
Default: 0.00000000E+000
Description: a6 parameter
_A7
Type: real
Default: 0.00000000E+000
Description: a7 parameter
_A8
Type: real
Default: 0.00000000E+000
Description: a8 parameter
_A9
Type: real
Default: 0.00000000E+000
Description: a9 parameter
GGA_X_LAMBDA_CH_N
lambda_CH(N) version of PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 2.19514973E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.21500000E+000
Description: Coefficient of the 2nd order expansion
_N
Type: real
Default: 1.00000000E+023
Description: Number of electrons
GGA_X_LAMBDA_LO_N
lambda_LO(N) version of PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 2.19514973E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.27300000E+000
Description: Coefficient of the 2nd order expansion
_N
Type: real
Default: 1.00000000E+023
Description: Number of electrons
GGA_X_LAMBDA_OC2_N
lambda_OC2(N) version of PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 2.19514973E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.00000000E+000
Description: Coefficient of the 2nd order expansion
_N
Type: real
Default: 1.00000000E+023
Description: Number of electrons
GGA_X_LB
van Leeuwen & Baerends
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_LBM
van Leeuwen & Baerends modified
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_LG93
Lacks & Gordon 93
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_LLP
Lee, Lee & Parr reparametrization of B88
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.08984672E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.18605091E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_LSPBE
lsPBE, a PW91-like modification of PBE exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.45165000E-003
Description: Exponent that should satisfy the PW91 criterion
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LSRPBE
lsRPBE, a PW91-like modification of RPBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 6.80892000E-003
Description: Exponent that should satisfy the PW91 criterion
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LV_RPW86
Berland and Hyldgaard
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_MB88
Modified Becke 88 for proton transfer
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 1.10000000E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_MPBE
Adamo & Barone modification to PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_MPW91
mPW91 of Adamo & Barone
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+002
Description: parameter of the exponential term
_BT
Type: real
Default: 4.26000000E-003
Description: a = 6 bt/X2S
_EXPO
Type: real
Default: 3.72000000E+000
Description: exponent of the power in the numerator
GGA_X_N12
Minnesota N12 exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CC00
Type: real
Default: 1.00000000E+000
Description: _CC00
_CC01
Type: real
Default: 5.07880000E-001
Description: _CC01
_CC02
Type: real
Default: 1.68233000E-001
Description: _CC02
_CC03
Type: real
Default: 1.28887000E-001
Description: _CC03
_CC10
Type: real
Default: 8.60211000E-002
Description: _CC10
_CC11
Type: real
Default: -1.71008000E+001
Description: _CC11
_CC12
Type: real
Default: 6.50814000E+001
Description: _CC12
_CC13
Type: real
Default: -7.01726000E+001
Description: _CC13
_CC20
Type: real
Default: -3.90755000E-001
Description: _CC20
_CC21
Type: real
Default: 5.13392000E+001
Description: _CC21
_CC22
Type: real
Default: -1.66220000E+002
Description: _CC22
_CC23
Type: real
Default: 1.42738000E+002
Description: _CC23
_CC30
Type: real
Default: 4.03611000E-001
Description: _CC30
_CC31
Type: real
Default: -3.44631000E+001
Description: _CC31
_CC32
Type: real
Default: 7.61661000E+001
Description: _CC32
_CC33
Type: real
Default: -2.41834000E+000
Description: _CC33
GGA_X_NCAP
Nearly correct asymptotic potential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 3.45111717E-001
Description: alpha
_BETA
Type: real
Default: 1.80856967E-002
Description: beta
_MU
Type: real
Default: 2.19514973E-001
Description: mu
_ZETA
Type: real
Default: 3.04121419E-001
Description: zeta
GGA_X_NCAPR
Nearly correct asymptotic potential revised
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 3.43151038E-001
Description: alpha
_BETA
Type: real
Default: 1.79829466E-002
Description: beta
_MU
Type: real
Default: 2.19514973E-001
Description: mu
_ZETA
Type: real
Default: 5.00000000E-001
Description: zeta
GGA_X_OL2
Exchange form based on Ou-Yang and Levy v.2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 9.56457403E-002
Description: aa
_BB
Type: real
Default: 9.56457403E-002
Description: bb
_CC
Type: real
Default: 4.09883361E+000
Description: cc
GGA_X_OPTB86B_VDW
Becke 86 reoptimized for use with vdW functional of Dion et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.03151949E-003
Description: Small x limit
_GAMMA
Type: real
Default: 2.03151949E-003
Description: Parameter in the denominator
_OMEGA
Type: real
Default: 8.00000000E-001
Description: Exponent of denominator
GGA_X_OPTB88_VDW
opt-Becke 88 for vdW
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.36865924E-003
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.98131701E+000
Description: gamma should be 6 to get the right asymptotics of Ex
GGA_X_OPTPBE_VDW
Reparametrized PBE for vdW
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_OPTX
Handy & Cohen OPTX 01
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.05151000E+000
Description: a
_B
Type: real
Default: 1.53858184E+000
Description: b
_GAMMA
Type: real
Default: 6.00000000E-003
Description: gamma
GGA_X_PBE
Perdew, Burke & Ernzerhof
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBEA
Madsen 07
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_PBEFE
PBE for formation energies
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 4.37000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 3.46000000E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBEINT
PBE for hybrid interfaces
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.97000000E-001
Description: defines the width of the interpolation
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MUGE
Type: real
Default: 1.23456790E-001
Description: Limiting value for small s
_MUPBE
Type: real
Default: 2.19514973E-001
Description: Limiting value for large s
GGA_X_PBEK1_VDW
Reparametrized PBE for vdW
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 1.00000000E+000
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBEPOW
PBE power
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_PBETRANS
Gradient-regulated connection-based correction for the PBE exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_PBE_ERF_GWS
Short ranged PBE exchange (erfc)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 1.90000000E+001
Description: exponent in short-range b-expansion
_B_PBE
Type: real
Default: 2.19514973E-001
Description: original b (AKA mu) from PBE
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa from PBE
_OMEGA
Type: real
Default: 5.00000000E-001
Description: range-separation screening parameter (AKA mu)
GGA_X_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameter values used in Gaussian
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000424E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19510241E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_JSJR
Reparametrized PBE by Pedroza, Silva & Capelle
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 1.51333934E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_MOD
Perdew, Burke & Ernzerhof with less precise value for beta
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19516451E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.75830000E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_R
Revised PBE from Zhang & Yang
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 1.24500000E+000
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_SOL
Perdew, Burke & Ernzerhof SOL
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 1.23456790E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PBE_TCA
PBE revised by Tognetti et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 1.22700000E+000
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
GGA_X_PW86
Perdew & Wang 86
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.29600000E+000
Description: Coefficient of s^2 term
_BB
Type: real
Default: 1.40000000E+001
Description: Coefficient of s^4 term
_CC
Type: real
Default: 2.00000000E-001
Description: Coefficient of s^6 term
GGA_X_PW91
Perdew & Wang 91
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.96450000E-001
Description: a parameter
_ALPHA
Type: real
Default: 1.00000000E+002
Description: alpha parameter
_B
Type: real
Default: 7.79560000E+000
Description: b parameter
_C
Type: real
Default: 2.74300000E-001
Description: c parameter
_D
Type: real
Default: -1.50800000E-001
Description: d parameter
_EXPO
Type: real
Default: 4.00000000E+000
Description: exponent
_F
Type: real
Default: 4.00000000E-003
Description: f parameter
GGA_X_PW91_MOD
PW91, alternate version with more digits
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+002
Description: parameter of the exponential term
_BT
Type: real
Default: 4.20000000E-003
Description: a = 6 bt/X2S
_EXPO
Type: real
Default: 4.00000000E+000
Description: exponent of the power in the numerator
GGA_X_Q1D
Functional for quasi-1D systems
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_Q2D
Chiodo et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_REVSSB_D
Revised Swart, Sola and Bickelhaupt dispersion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.08213800E+000
Description: A, Constant s limit
_B
Type: real
Default: 1.77998000E-001
Description: B in B s^2/(1 + C s^2)
_C
Type: real
Default: 2.46582000E-001
Description: C in B s^2/(1 + C s^2)
_D
Type: real
Default: 1.77998000E-001
Description: D in D s^2/(1 + E s^4)
_DELTA
Type: real
Default: 1.00000000E-001
Description: delta, KT parameter
_E
Type: real
Default: 6.28467300E+000
Description: E in D s^2/(1 + E s^4)
_F
Type: real
Default: 1.00000000E+000
Description: F, prefactor for KT term
_U
Type: real
Default: -6.18168000E-001
Description: u, reweighting of KT and SSB terms
GGA_X_RGE2
Regularized PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_RPBE
Hammer, Hansen, and Norskov
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19514973E-001
Description: Coefficient of the 2nd order expansion
GGA_X_RPW86
Refitted Perdew & Wang 86
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AA
Type: real
Default: 1.85100000E+000
Description: Coefficient of s^2 term
_BB
Type: real
Default: 1.73300000E+001
Description: Coefficient of s^4 term
_CC
Type: real
Default: 1.63000000E-001
Description: Coefficient of s^6 term
GGA_X_S12G
Swart 2012 GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.03842032E+000
Description: A parameter
_B
Type: real
Default: 7.18579680E-001
Description: B parameter
_C
Type: real
Default: 4.03198000E-003
Description: C parameter
_D
Type: real
Default: 1.04596000E-003
Description: D parameter
_E
Type: real
Default: 5.94635000E-003
Description: E parameter
GGA_X_SFAT
Short-range recipe for B88 functional - Yukawa
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 4.40000000E-001
Description: screening parameter
GGA_X_SFAT_PBE
Short-range recipe for PBE functional - Yukawa
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 4.40000000E-001
Description: screening parameter
GGA_X_SG4
Semiclassical GGA at fourth order
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_SOGGA
Second-order generalized gradient approximation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_SOGGA11
Second-order generalized gradient approximation 2011
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.00000000E-001
Description: a0
_A1
Type: real
Default: -2.95535000E+000
Description: a1
_A2
Type: real
Default: 1.57974000E+001
Description: a2
_A3
Type: real
Default: -9.11804000E+001
Description: a3
_A4
Type: real
Default: 9.62030000E+001
Description: a4
_A5
Type: real
Default: 1.86830000E-001
Description: a5
_B0
Type: real
Default: 5.00000000E-001
Description: b0
_B1
Type: real
Default: 3.50743000E+000
Description: b1
_B2
Type: real
Default: -1.29523000E+001
Description: b2
_B3
Type: real
Default: 4.97870000E+001
Description: b3
_B4
Type: real
Default: -3.32545000E+001
Description: b4
_B5
Type: real
Default: -1.11396000E+001
Description: b5
_KAPPA
Type: real
Default: 5.52000000E-001
Description: kappa
_MU
Type: real
Default: 1.23456790E-001
Description: mu
GGA_X_SSB
Swart, Sola and Bickelhaupt
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.07176900E+000
Description: A, Constant s limit
_B
Type: real
Default: 1.37574000E-001
Description: B in B s^2/(1 + C s^2)
_C
Type: real
Default: 1.87883000E-001
Description: C in B s^2/(1 + C s^2)
_D
Type: real
Default: 1.37574000E-001
Description: D in D s^2/(1 + E s^4)
_DELTA
Type: real
Default: 1.00000000E-001
Description: delta, KT parameter
_E
Type: real
Default: 6.63531500E+000
Description: E in D s^2/(1 + E s^4)
_F
Type: real
Default: 9.95010000E-001
Description: F, prefactor for KT term
_U
Type: real
Default: -1.20564300E+000
Description: u, reweighting of KT and SSB terms
GGA_X_SSB_D
Swart, Sola and Bickelhaupt dispersion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.07996600E+000
Description: A, Constant s limit
_B
Type: real
Default: 1.97465000E-001
Description: B in B s^2/(1 + C s^2)
_C
Type: real
Default: 2.72729000E-001
Description: C in B s^2/(1 + C s^2)
_D
Type: real
Default: 1.97465000E-001
Description: D in D s^2/(1 + E s^4)
_DELTA
Type: real
Default: 1.00000000E-001
Description: delta, KT parameter
_E
Type: real
Default: 5.87364500E+000
Description: E in D s^2/(1 + E s^4)
_F
Type: real
Default: 9.49488000E-001
Description: F, prefactor for KT term
_U
Type: real
Default: -7.49940000E-001
Description: u, reweighting of KT and SSB terms
GGA_X_SSB_SW
Swart, Sola and Bickelhaupt correction to PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.05151000E+000
Description: A, Constant s limit
_B
Type: real
Default: 1.91458000E-001
Description: B in B s^2/(1 + C s^2)
_C
Type: real
Default: 2.54433000E-001
Description: C in B s^2/(1 + C s^2)
_D
Type: real
Default: 1.80708000E-001
Description: D in D s^2/(1 + E s^4)
_E
Type: real
Default: 4.03667400E+000
Description: E in D s^2/(1 + E s^4)
GGA_X_T_PBE1
PBE reparametrization (version 1) for band gaps
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 3.16666667E+000
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 6.66666667E-001
Description: Coefficient of the 2nd order expansion
GGA_X_T_PBE2
PBE reparametrization (version 2) for band gaps
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 1.28333333E+001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 3.33333333E-001
Description: Coefficient of the 2nd order expansion
GGA_X_VMT84_GE
VMT{8,4} with constraint satisfaction with mu = mu_GE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_VMT84_PBE
VMT{8,4} with constraint satisfaction with mu = mu_PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_VMT_GE
Vela, Medel, and Trickey with mu = mu_GE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_VMT_PBE
Vela, Medel, and Trickey with mu = mu_PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_WC
Wu & Cohen
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
GGA_X_WPBEH
short-range part of the PBE (default w=0 gives PBEh)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 0.00000000E+000
Description: screening parameter
GGA_X_XPBE
Extended PBE by Xu & Goddard III
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 9.19540000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.32140000E-001
Description: Coefficient of the 2nd order expansion
GV09
Combination of three different exchange hole models
CUTOFF_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]
Description: Defines cutoff for lower integration boundary
GAMMA
Type: real
Default: 1.00000000E+000
Description: Parameter for Becke Roussel hole
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
HCTH
Uses the HCTH class of functionals
PARAMETER_SET
Type: enum
Default: 120
Usage: PARAMETER_SET 407
Description: Which version of the parameters should be used
Valid values:
93120147407HLE
HYB_GGA_XC_APBE0
Hybrid based on APBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_APF
APF hybrid functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_B1LYP
B1LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_B1PW91
B1PW91
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_B1WC
B1WC
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 1.60000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_B3LYP
B3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP3
B3LYP with VWN functional 3 instead of RPA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP5
B3LYP with VWN functional 5 instead of RPA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYPS
B3LYP*
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.50000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP_MCM1
B3LYP-MCM1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_P1
Type: real
Default: 1.00000000E+000
Description: Scale factor for pure exchange
_P2
Type: real
Default: 1.98600000E-001
Description: Fraction of exact exchange
_P3
Type: real
Default: 6.70900000E-001
Description: Fraction of non-local exchange correction
_P4
Type: real
Default: 8.02900000E-001
Description: Fraction of local exchange
_P5
Type: real
Default: 1.13830000E+000
Description: Fraction of non-local correlation correction
_P6
Type: real
Default: 9.60400000E-001
Description: Fraction of local correlation
HYB_GGA_XC_B3LYP_MCM2
B3LYP-MCM2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_P1
Type: real
Default: 1.00000000E+000
Description: Scale factor for pure exchange
_P2
Type: real
Default: 2.22800000E-001
Description: Fraction of exact exchange
_P3
Type: real
Default: 7.29000000E-001
Description: Fraction of non-local exchange correction
_P4
Type: real
Default: 8.08000000E-001
Description: Fraction of local exchange
_P5
Type: real
Default: 9.42100000E-001
Description: Fraction of non-local correlation correction
_P6
Type: real
Default: 9.58900000E-001
Description: Fraction of local correlation
HYB_GGA_XC_B3P86
B3P86
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3P86_NWCHEM
B3P86, NWChem version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_B3PW91
The original (ACM, B3PW91) hybrid of Becke
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B5050LYP
B5050LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 4.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_B97
Becke 97
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.45400000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 7.47100000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -4.59610000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.73700000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.34870000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -2.48680000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.09400000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 5.07300000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 7.48100000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 1.94300000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_B97_1
Becke 97-1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.55689000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 7.88552000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -5.47869000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 8.20011000E-002
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.71681000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -2.87103000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.89518000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 5.73805000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 6.60975000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.10000000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_B97_1P
version of B97 by Cohen and Handy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.25300000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 2.02700000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -7.34310000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.22800000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 1.36780000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -1.50680000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.77300000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 2.14900000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 1.52040000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 1.50000000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_B97_2
Becke 97-2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.99849000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 1.40626000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -7.44060000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.85808000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -6.91682000E-001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 3.94796000E-001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.27642000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 4.78400000E-002
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 1.76125000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.10000000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_B97_3
Becke 97-3
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.13383000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -2.81196700E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 7.43130200E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: -1.96934200E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -1.17442300E+001
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.62364900E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -1.32298000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 6.35919100E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -7.46400200E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 1.82708200E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.33464800E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 2.92527000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 3.33878900E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -1.05115800E+001
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 1.06090700E+001
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.69288000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_B97_K
Boese-Martin for Kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 1.58613000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -6.20977000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 6.46106000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.23550000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.65399000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -3.20694000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 5.07863000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 1.46873000E+000
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: -1.51301000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 4.20000000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_BHANDH
BHandH: 50% LDA exchange and 50% HF exchange with 100% LYP correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 5.00000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_BHANDHLYP
BHandHLYP a.k.a. BHLYP: 50% B88 exchange and 50% HF exchange with 100% LYP correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 5.00000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_BLYP35
BLYP35
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 3.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_CAMH_B3LYP
CAM version of B3LYP, tuned for TDDFT
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 5.00000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -3.10000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAMY_B3LYP
CAMY version of B3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 6.50000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -4.60000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.40000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAMY_BLYP
CAMY version of BLYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_CAMY_PBEH
CAMY hybrid screened exchange PBE version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_BETA
Type: real
Default: 8.00000000E-001
Description: Fraction of short-range exchange
_OMEGA
Type: real
Default: 7.00000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAM_B3LYP
CAM version of B3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 6.50000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -4.60000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAM_O3LYP
CAM-O3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 9.26200000E-001
Description: fraction of LDA exchage
_C
Type: real
Default: 8.13300000E-001
Description: fraction of OPTX gradient correction
_CLR
Type: real
Default: 8.00000000E-001
Description: fraction of long-range HF exchange
_CLYP
Type: real
Default: 8.10000000E-001
Description: fraction of LYP correlation
_CSR
Type: real
Default: 1.16100000E-001
Description: fraction of short-range HF exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: range separation parameter
HYB_GGA_XC_CAM_PBEH
CAM hybrid screened exchange PBE version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 2.00000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: 8.00000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 7.00000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_00
CAM-B3LYP retuned using ionization potentials of water
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.00000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 9.10000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -3.70000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 2.90000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_01
CAM-B3LYP retuned using ionization potentials of water
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.00000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -7.70000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.10000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_02
CAM-B3LYP retuned using ionization potentials of water
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 1.00000000E+000
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -7.20000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.35000000E-001
Description: Range separation parameter
HYB_GGA_XC_CAP0
Correct Asymptotic Potential hybrid
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_CASE21
CASE21: Constrained And Smoothed semi-Empirical 2021 functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 2.50000000E-001
Description: ax parameter
_CC0
Type: real
Default: 1.14597000E+000
Description: cc0 parameter
_CC1
Type: real
Default: 9.98463000E-001
Description: cc1 parameter
_CC2
Type: real
Default: 8.60252000E-001
Description: cc2 parameter
_CC3
Type: real
Default: 7.30431000E-001
Description: cc3 parameter
_CC4
Type: real
Default: 5.97762000E-001
Description: cc4 parameter
_CC5
Type: real
Default: 4.57063000E-001
Description: cc5 parameter
_CC6
Type: real
Default: 3.08760000E-001
Description: cc6 parameter
_CC7
Type: real
Default: 1.55654000E-001
Description: cc7 parameter
_CC8
Type: real
Default: 7.45555000E-005
Description: cc8 parameter
_CC9
Type: real
Default: -1.55941600E-001
Description: cc9 parameter
_CX0
Type: real
Default: 8.89402000E-001
Description: cx0 parameter
_CX1
Type: real
Default: 9.97849000E-001
Description: cx1 parameter
_CX2
Type: real
Default: 1.11912000E+000
Description: cx2 parameter
_CX3
Type: real
Default: 1.24555000E+000
Description: cx3 parameter
_CX4
Type: real
Default: 1.35175000E+000
Description: cx4 parameter
_CX5
Type: real
Default: 1.44740000E+000
Description: cx5 parameter
_CX6
Type: real
Default: 1.54252000E+000
Description: cx6 parameter
_CX7
Type: real
Default: 1.63761000E+000
Description: cx7 parameter
_CX8
Type: real
Default: 1.73269000E+000
Description: cx8 parameter
_CX9
Type: real
Default: 1.82777000E+000
Description: cx9 parameter
_GAMMAC
Type: real
Default: 1.49869874E+001
Description: gammac parameter
_GAMMAX
Type: real
Default: 2.73028573E-001
Description: gammax parameter
HYB_GGA_XC_CQTP25
CAM-B3LYP retuned for core electron ionization energies
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 5.89800000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -4.94800000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.15300000E-001
Description: Range separation parameter
HYB_GGA_XC_EDF2
EDF2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HAPBE
Hybrid based in APBE and zvPBEloc
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HFLYP
HF + LYP correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HJS_B88
HJS hybrid screened exchange B88 version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HJS_B97X
HJS hybrid screened exchange B97x version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HJS_PBE
HJS hybrid screened exchange PBE version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HJS_PBE_SOL
HJS hybrid screened exchange PBE_SOL version
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_HPBEINT
hPBEint
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 1.66666667E-001
Description: Mixing parameter
HYB_GGA_XC_HSE03
HSE03
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
_OMEGA_HF
Type: real
Default: 1.06066017E-001
Description: Screening parameter for HF
_OMEGA_PBE
Type: real
Default: 1.88988157E-001
Description: Screening parameter for PBE
HYB_GGA_XC_HSE06
HSE06
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
_OMEGA_HF
Type: real
Default: 1.10000000E-001
Description: Screening parameter for HF
_OMEGA_PBE
Type: real
Default: 1.10000000E-001
Description: Screening parameter for PBE
HYB_GGA_XC_HSE12
HSE12
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.13000000E-001
Description: Mixing parameter
_OMEGA_HF
Type: real
Default: 9.78977840E-002
Description: Screening parameter for HF
_OMEGA_PBE
Type: real
Default: 9.78977840E-002
Description: Screening parameter for PBE
HYB_GGA_XC_HSE12S
HSE12 (short-range version)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 4.25000000E-001
Description: Mixing parameter
_OMEGA_HF
Type: real
Default: 2.15904302E-001
Description: Screening parameter for HF
_OMEGA_PBE
Type: real
Default: 2.15904302E-001
Description: Screening parameter for PBE
HYB_GGA_XC_HSE_SOL
HSEsol
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_KMLYP
Kang-Musgrave hybrid
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.57000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 4.48000000E-001
Description: Fraction of GGA correlation correction
HYB_GGA_XC_LB07
Livshits and Baer, empirical functional also used for IP tuning
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 5.00000000E-001
Description: Range separation parameter
_W
Type: real
Default: 9.00000000E-001
Description: Fraction of short-range LDA exchange
HYB_GGA_XC_LCY_BLYP
LCY version of BLYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_LCY_PBE
LCY version of PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_LC_BLYP
LC version of BLYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_BLYPR
LC version of BLYP with correlation only in the short range
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_BLYP_EA
LC version of BLYP for electron affinities
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.00000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_BOP
LC version of B88
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 4.70000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_PBEOP
LC version of PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_QTP
CAM-B3LYP retuned using ionization potentials of water
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 1.00000000E+000
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.75000000E-001
Description: Range separation parameter
HYB_GGA_XC_LC_VV10
Vydrov and Van Voorhis
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_B
Type: real
Default: 6.30000000E+000
Description: VV10 b parameter
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_C
Type: real
Default: 8.90000000E-003
Description: VV10 C parameter
_OMEGA
Type: real
Default: 4.50000000E-001
Description: Range separation constant
HYB_GGA_XC_LC_WPBE
Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.00000000E-001
Description: Range separation constant
HYB_GGA_XC_LC_WPBE08_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.50000000E-001
Description: Range separation constant
HYB_GGA_XC_LC_WPBEH_WHS
Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -7.50000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.00000000E-001
Description: Range separation constant
HYB_GGA_XC_LC_WPBESOL_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 6.00000000E-001
Description: Range separation constant
HYB_GGA_XC_LC_WPBE_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 4.00000000E-001
Description: Range separation constant
HYB_GGA_XC_LRC_WPBE
Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.00000000E-001
Description: Range separation constant
HYB_GGA_XC_LRC_WPBEH
Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -8.00000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 2.00000000E-001
Description: Range separation constant
HYB_GGA_XC_MB3LYP_RC04
B3LYP with RC04 LDA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
_D
Type: real
Default: 5.70000000E-001
Description: Correction factor for RC04 part
HYB_GGA_XC_MCAM_B3LYP
Modified CAM-B3LYP by Day, Nguyen and Pachter
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 3.80000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -1.90000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_MPW1K
mPW1K
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 4.28000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_MPW1LYP
mPW1LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_MPW1PBE
mPW1PBE
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_MPW1PW
mPW1PW
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_GGA_XC_MPW3LYP
MPW3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.18000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.71000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.09000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_MPW3PW
MPW3PW of Adamo & Barone
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 7.20000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_MPWLYP1M
MPW with 1 par. for metals/LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 5.00000000E-002
Description: Fraction of exact exchange
HYB_GGA_XC_O3LYP
O3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.16100000E-001
Description: fraction of HF exchange
_B
Type: real
Default: 9.26200000E-001
Description: fraction of LDA exchage
_C
Type: real
Default: 8.13300000E-001
Description: fraction of OPTX gradient correction
_CLYP
Type: real
Default: 8.10000000E-001
Description: fraction of LYP correlation
HYB_GGA_XC_PBE0_13
PBE0-1/3
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.33333333E-001
Description: Mixing parameter
HYB_GGA_XC_PBE38
PBE38: PBE0 with 3/8 = 37.5% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 3.75000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBE50
PBE50
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 5.00000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBEB0
PBEbeta0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBEH
PBEH (PBE0)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBE_2X
PBE-2X: PBE0 with 56% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 5.60000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBE_MOL0
PBEmol0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBE_MOLB0
PBEmolbeta0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
HYB_GGA_XC_PBE_SOL0
PBEsol0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Mixing parameter
HYB_GGA_XC_QTP17
Global hybrid for vertical ionization potentials
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 6.20000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.00000000E-001
Description: Fraction of GGA correlation correction
HYB_GGA_XC_RCAM_B3LYP
Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AB88
Type: real
Default: 9.52380000E-001
Description: Fraction of B88 exchange
_ALPHA
Type: real
Default: 1.13331000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -9.49790000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_GGA_XC_RELPBE0
relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CBETAPBE
Type: real
Default: 6.79124948E-002
Description: PBE correlation beta
_CX
Type: real
Default: 2.31186549E-001
Description: Fraction of HF exchange
_SCALGGAC
Type: real
Default: 3.90518221E-001
Description: GGA correlation scaling
_SCALLDAC
Type: real
Default: 6.09481779E-001
Description: LDA correlation scaling
_XKAPPA
Type: real
Default: 1.00900884E+000
Description: PBE exchange kappa
_XMUEPBE
Type: real
Default: 4.10224217E-002
Description: PBE exchange mu
HYB_GGA_XC_REVB3LYP
Revised B3LYP a.k.a. OpB3LYP; B3LYP reoptimized in 6-311++G(2d,2p) basis set
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.00000000E-001
Description: Fraction of exact exchange
_AC
Type: real
Default: 8.40000000E-001
Description: Fraction of GGA correlation correction
_AX
Type: real
Default: 6.70000000E-001
Description: Fraction of GGA exchange correction
HYB_GGA_XC_SB98_1A
SB98 (1a)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.75483000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.98379000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -3.73540000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: -8.17637000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -5.46760000E-002
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 5.92163000E-001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.45975000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 2.28183000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 7.49949000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.29015000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_SB98_1B
SB98 (1b)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.77621000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 9.31199000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -4.76973000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.44946000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.37073000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 2.13564000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.00103000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: -8.41920000E-002
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 1.47742000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 1.99352000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_SB98_1C
SB98 (1c)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.39269000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 8.98121000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -4.91276000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 2.62077000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.12576000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -2.30465000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.10936000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 4.96090000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 7.72385000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 1.92416000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2A
SB98 (2a)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.64641000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 5.05270000E-002
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -3.01966000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.26686000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 1.67146000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -1.22565000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.49200000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 4.02322000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 6.20779000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.32055000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2B
SB98 (2b)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.65362000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 8.63300000E-001
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -4.61778000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.70473000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 1.24051000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -8.62711000E-001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.70587000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 1.80767000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 9.55246000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.37978000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2C
SB98 (2c)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS0
Type: real
Default: 9.34715000E-001
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 1.14105000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -5.33398000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: -1.20163000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: 2.82332000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: -2.59412000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.90194000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 4.00271000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 8.32857000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_CXX
Type: real
Default: 2.19847000E-001
Description: coefficient for exact exchange
HYB_GGA_XC_TUNED_CAM_B3LYP
CAM version of B3LYP, tuned for excitations and properties
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AC
Type: real
Default: 8.10000000E-001
Description: Fraction of LYP correlation
_ALPHA
Type: real
Default: 1.00000000E+000
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -9.20100000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 1.50000000E-001
Description: Range separation parameter
HYB_GGA_XC_WB97
wB97 range-separated functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: fraction of short-range exchange
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 3.99051000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.70066000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 1.07292000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 8.88211000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.55352000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 1.18926000E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -2.69452000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 1.70927000E+001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 1.13116000E+000
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: -2.74915000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 1.20900000E+001
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: -5.71642000E+000
Description: u^4 coefficient for exchange
_OMEGA
Type: real
Default: 4.00000000E-001
Description: range-separation constant
HYB_GGA_XC_WB97X
wB97X range-separated functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -8.42294000E-001
Description: fraction of short-range exchange
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 2.37031000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.13995000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 6.58405000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -3.78132000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -4.33879000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 1.82308000E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -3.17430000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 1.72901000E+001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.42294000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 7.26479000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 1.04760000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -5.70635000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 1.32794000E+001
Description: u^4 coefficient for exchange
_OMEGA
Type: real
Default: 3.00000000E-001
Description: range-separation constant
HYB_GGA_XC_WB97X_D
wB97X-D range-separated functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -7.77964000E-001
Description: fraction of short-range exchange
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 1.79413000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.20477000E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 1.40847000E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -8.50809000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -6.90539000E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 3.13343000E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -5.10533000E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 2.64423000E+001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 7.77964000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 6.61160000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 5.74541000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -5.25671000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 1.16386000E+001
Description: u^4 coefficient for exchange
_OMEGA
Type: real
Default: 2.00000000E-001
Description: range-separation constant
HYB_GGA_XC_WB97X_D3
wB97X-D3 range-separated functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -8.04272000E-001
Description: fraction of short-range exchange
_COS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: 2.43326600E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: -1.54460080E+001
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 1.76443900E+001
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: -8.87949400E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 1.00000000E+000
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -4.86890200E+000
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 2.12957260E+001
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: -3.60208660E+001
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 1.91770180E+001
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.04272000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 6.98900000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 5.08940000E-001
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: -3.74490300E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 1.00607900E+001
Description: u^4 coefficient for exchange
_OMEGA
Type: real
Default: 2.50000000E-001
Description: range-separation constant
HYB_GGA_XC_WB97X_V
wB97X-V range-separated functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -8.33000000E-001
Description: fraction of short-range exchange
_COS0
Type: real
Default: 1.21900000E+000
Description: u^0 coefficient for opposite-spin correlation
_COS1
Type: real
Default: -1.85000000E+000
Description: u^1 coefficient for opposite-spin correlation
_COS2
Type: real
Default: 0.00000000E+000
Description: u^2 coefficient for opposite-spin correlation
_COS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for opposite-spin correlation
_COS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for opposite-spin correlation
_CSS0
Type: real
Default: 5.56000000E-001
Description: u^0 coefficient for same-spin correlation
_CSS1
Type: real
Default: -2.57000000E-001
Description: u^1 coefficient for same-spin correlation
_CSS2
Type: real
Default: 0.00000000E+000
Description: u^2 coefficient for same-spin correlation
_CSS3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for same-spin correlation
_CSS4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for same-spin correlation
_CX0
Type: real
Default: 8.33000000E-001
Description: u^0 coefficient for exchange
_CX1
Type: real
Default: 6.03000000E-001
Description: u^1 coefficient for exchange
_CX2
Type: real
Default: 1.19400000E+000
Description: u^2 coefficient for exchange
_CX3
Type: real
Default: 0.00000000E+000
Description: u^3 coefficient for exchange
_CX4
Type: real
Default: 0.00000000E+000
Description: u^4 coefficient for exchange
_OMEGA
Type: real
Default: 3.00000000E-001
Description: range-separation constant
HYB_GGA_XC_WC04
hybrid fitted to carbon NMR shifts
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_WHPBE0
Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 5.00000000E-001
Description: Fraction of Hartree-Fock exchange
_BETA
Type: real
Default: -2.50000000E-001
Description: Fraction of short-range exact exchange
_OMEGA
Type: real
Default: 2.00000000E-001
Description: Range separation constant
HYB_GGA_XC_WP04
hybrid fitted to proton NMR shifts
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_GGA_XC_X3LYP
X3LYP
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.18000000E-001
Description: fraction of HF exchange
_AC
Type: real
Default: 8.71000000E-001
Description: fraction of VWN correction
_AX
Type: real
Default: 7.09000000E-001
Description: fraction of XLYP gradient correction
_AX1
Type: real
Default: 7.65000000E-001
Description: weight of B88 enhancement in XLYP exchange
_AX2
Type: real
Default: 2.35000000E-001
Description: weight of PW91 enhancement in XLYP exchange
HYB_GGA_X_CAM_S12G
Swart 2012 range-separated hybrid GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.03323556E+000
Description: A parameter
_ALPHA
Type: real
Default: 3.44850460E-001
Description: fraction of HF exchange
_B
Type: real
Default: 7.23764440E-001
Description: B parameter
_BETA
Type: real
Default: -3.44850460E-001
Description: fraction of SR exchange
_C
Type: real
Default: 4.17251000E-003
Description: C parameter
_D
Type: real
Default: 1.15216000E-003
Description: D parameter
_E
Type: real
Default: 7.06184000E-003
Description: E parameter
_OMEGA
Type: real
Default: 1.52420731E+000
Description: range-separation parameter
HYB_GGA_X_CAM_S12H
Swart 2012 range-separated hybrid GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.02149642E+000
Description: A parameter
_ALPHA
Type: real
Default: 3.58978450E-001
Description: fraction of HF exchange
_B
Type: real
Default: 7.35503580E-001
Description: B parameter
_BETA
Type: real
Default: -1.08978450E-001
Description: fraction of SR exchange
_C
Type: real
Default: 8.25905000E-003
Description: C parameter
_D
Type: real
Default: 2.35804000E-003
Description: D parameter
_E
Type: real
Default: 6.54977000E-003
Description: E parameter
_OMEGA
Type: real
Default: 4.85168910E-001
Description: range-separation parameter
HYB_GGA_X_N12_SX
Minnesota N12-SX exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Fraction of short-range exact exchange
_CC00
Type: real
Default: 6.81116000E-001
Description: _CC00
_CC01
Type: real
Default: 1.88858000E+000
Description: _CC01
_CC02
Type: real
Default: 1.78590000E+000
Description: _CC02
_CC03
Type: real
Default: 8.79456000E-001
Description: _CC03
_CC10
Type: real
Default: -8.12270000E-002
Description: _CC10
_CC11
Type: real
Default: -1.08723000E+000
Description: _CC11
_CC12
Type: real
Default: -4.18682000E+000
Description: _CC12
_CC13
Type: real
Default: -3.00000000E+001
Description: _CC13
_CC20
Type: real
Default: 5.36236000E-001
Description: _CC20
_CC21
Type: real
Default: -5.45678000E+000
Description: _CC21
_CC22
Type: real
Default: 3.00000000E+001
Description: _CC22
_CC23
Type: real
Default: 5.51105000E+001
Description: _CC23
_CC30
Type: real
Default: -7.09913000E-001
Description: _CC30
_CC31
Type: real
Default: 1.30001000E+001
Description: _CC31
_CC32
Type: real
Default: -7.24877000E+001
Description: _CC32
_CC33
Type: real
Default: 2.98363000E+001
Description: _CC33
_OMEGA
Type: real
Default: 1.10000000E-001
Description: Range separation parameter
HYB_GGA_X_PBE_ERF_GWS
Short-range PBE (GWS) exchange (erfc) + long-range exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 1.90000000E+001
Description: exponent in short-range b-expansion
_B_PBE
Type: real
Default: 2.19514973E-001
Description: original b (AKA mu) from PBE
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa from PBE
_OMEGA
Type: real
Default: 5.00000000E-001
Description: range-separation screening parameter (AKA mu)
HYB_GGA_X_S12H
Swart 2012 hybrid GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.02543951E+000
Description: A parameter
_ALPHA
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
_B
Type: real
Default: 7.31560490E-001
Description: B parameter
_C
Type: real
Default: 7.61554000E-003
Description: C parameter
_D
Type: real
Default: 2.11063000E-003
Description: D parameter
_E
Type: real
Default: 6.04672000E-003
Description: E parameter
HYB_GGA_X_SOGGA11_X
Hybrid based on SOGGA11 form
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 2.99250000E-001
Description: a0
_A1
Type: real
Default: 3.21638000E+000
Description: a1
_A2
Type: real
Default: -3.55605000E+000
Description: a2
_A3
Type: real
Default: 7.65852000E+000
Description: a3
_A4
Type: real
Default: -1.12830000E+001
Description: a4
_A5
Type: real
Default: 5.25813000E+000
Description: a5
_B0
Type: real
Default: 2.99250000E-001
Description: b0
_B1
Type: real
Default: -2.88595000E+000
Description: b1
_B2
Type: real
Default: 3.23617000E+000
Description: b2
_B3
Type: real
Default: -2.45393000E+000
Description: b3
_B4
Type: real
Default: -3.75495000E+000
Description: b4
_B5
Type: real
Default: 3.96613000E+000
Description: b5
_CX
Type: real
Default: 4.01500000E-001
Description: Fraction of exact exchange
_KAPPA
Type: real
Default: 5.52000000E-001
Description: kappa
_MU
Type: real
Default: 1.23456790E-001
Description: mu
HYB_LDA_XC_B93
Becke’s original half-and-half functional: 50% HF and 50% LDA xc
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 5.00000000E-001
Description: Fraction of exact exchange
HYB_LDA_XC_BN05
Baer and Neuhauser, gamma=1
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 1.00000000E+000
Description: Range separation parameter
HYB_LDA_XC_CAM_LDA0
CAM version of LDA0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_LDA_XC_LDA0
LDA hybrid exchange (LDA0)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_LDA_X_ERF
Long-range corrected functional based on short-range LDA exchange (erfc)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.00000000E-001
Description: screening parameter
HYB_MGGA_XC_B0KCIS
Hybrid based on KCIS
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_B86B95
Mixture of B86 with BC95
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_B88B95
Mixture of B88 with BC95 (B1B95)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_B94_HYB
Becke 1994 hybrid meta-GGA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CAB
Type: real
Default: 6.60000000E-001
Description: cab
_CSS
Type: real
Default: 8.80000000E-001
Description: css
_CX
Type: real
Default: 1.54000000E-001
Description: cx
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
HYB_MGGA_XC_B98
Becke 98
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_BB1K
Mixture of B88 with BC95 from Zhao and Truhlar
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_BR3P86
BR3P86 hybrid meta-GGA from Neumann and Handy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 2.20000000E-001
Description: Fraction of exact exchange
_B
Type: real
Default: 6.70000000E-001
Description: Fraction of BR exchange
_C
Type: real
Default: 8.50000000E-001
Description: Weight for P86 correlation
HYB_MGGA_XC_COACH
COACH exchange-correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_EDMGGAH
EDMGGA hybrid
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_GAS22
Google Accelerated Science 22
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -8.50000000E-001
Description: fraction of short-range exchange
_COS00
Type: real
Default: 8.05124374E-001
Description: u^00 coefficient for opposite-spin correlation
_COS10
Type: real
Default: 7.98909431E+000
Description: u^20 coefficient for opposite-spin correlation
_COS20
Type: real
Default: -7.54815901E+000
Description: u^60 coefficient for opposite-spin correlation
_COS21
Type: real
Default: 2.00093962E+000
Description: u^62/3 coefficient for opposite-spin correlation
_COS60
Type: real
Default: -1.76098915E+000
Description: u^22/3 coefficient for opposite-spin correlation
_CSS00
Type: real
Default: 1.00000000E+000
Description: u^01 coefficient for same-spin correlation
_CSS04
Type: real
Default: -4.10753796E+000
Description: u^10 coefficient for same-spin correlation
_CSS10
Type: real
Default: -5.24218990E+000
Description: u^20 coefficient for same-spin correlation
_CSS20
Type: real
Default: -1.76643208E+000
Description: u^06 coefficient for same-spin correlation
_CSS43
Type: real
Default: 7.53806896E+000
Description: u^46 coefficient for same-spin correlation
_CX00
Type: real
Default: 8.62139736E-001
Description: u^00 coefficient for exchange
_CX01
Type: real
Default: 9.36993692E-001
Description: u^01 coefficient for exchange
_CX10
Type: real
Default: 3.17533683E-001
Description: u^10 coefficient for exchange
_OMEGA
Type: real
Default: 3.00000000E-001
Description: range-separation constant
HYB_MGGA_XC_LC_TMLYP
Long-range corrected TM-LYP by Jana et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 2.80000000E-001
Description: Range separation parameter
HYB_MGGA_XC_MPW1B95
Mixture of mPW91 with BC95 from Zhao and Truhlar
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_MPW1KCIS
MPW1KCIS for barrier heights
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_MPWB1K
Mixture of mPW91 with BC95 for kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_MPWKCIS1K
MPWKCIS1K for barrier heights
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_PBE1KCIS
PBE1KCIS for binding energies
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_PW6B95
Mixture of PW91 with BC95 from Zhao and Truhlar
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_PW86B95
Mixture of PW86 with BC95
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_PWB6K
Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_R2SCAN0
r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_R2SCAN50
r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 5.00000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_R2SCANH
r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 1.00000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_REVTPSSH
revTPSSh
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 1.00000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_TPSS0
TPSS0 with 25% exact exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 2.50000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_TPSS1KCIS
TPSS1KCIS for thermochemistry and kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_TPSSH
TPSSh
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CX
Type: real
Default: 1.00000000E-001
Description: Fraction of exact exchange
HYB_MGGA_XC_WB97M_V
wB97M-V exchange-correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of HF exchange
_BETA
Type: real
Default: -8.50000000E-001
Description: fraction of short-range exchange
_COS00
Type: real
Default: 1.00000000E+000
Description: u^00 coefficient for opposite-spin correlation
_COS10
Type: real
Default: 1.35800000E+000
Description: u^10 coefficient for opposite-spin correlation
_COS20
Type: real
Default: 2.92400000E+000
Description: u^20 coefficient for opposite-spin correlation
_COS21
Type: real
Default: -8.81200000E+000
Description: u^21 coefficient for opposite-spin correlation
_COS60
Type: real
Default: -1.39000000E+000
Description: u^60 coefficient for opposite-spin correlation
_COS61
Type: real
Default: 9.14200000E+000
Description: u^61 coefficient for opposite-spin correlation
_CSS00
Type: real
Default: 4.43000000E-001
Description: u^00 coefficient for same-spin correlation
_CSS04
Type: real
Default: -1.43700000E+000
Description: u^04 coefficient for same-spin correlation
_CSS10
Type: real
Default: -4.53500000E+000
Description: u^10 coefficient for same-spin correlation
_CSS20
Type: real
Default: -3.39000000E+000
Description: u^20 coefficient for same-spin correlation
_CSS43
Type: real
Default: 4.27800000E+000
Description: u^43 coefficient for same-spin correlation
_CX00
Type: real
Default: 8.50000000E-001
Description: u^00 coefficient for exchange
_CX01
Type: real
Default: 1.00700000E+000
Description: u^01 coefficient for exchange
_CX10
Type: real
Default: 2.59000000E-001
Description: u^10 coefficient for exchange
_OMEGA
Type: real
Default: 3.00000000E-001
Description: range-separation constant
HYB_MGGA_XC_X1B95
Mixture of X with BC95
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_XC_XB1K
Mixture of X with BC95 for kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_X_BMK
Boese-Martin for kinetics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 4.20000000E-001
Description: Fraction of exact exchange
_CXL0
Type: real
Default: 4.74302000E-001
Description: Local exchange, u^0 coefficient
_CXL1
Type: real
Default: 2.77701000E+000
Description: Local exchange, u^1 coefficient
_CXL2
Type: real
Default: -1.14230000E+001
Description: Local exchange, u^2 coefficient
_CXL3
Type: real
Default: 1.17167000E+001
Description: Local exchange, u^3 coefficient
_CXNL0
Type: real
Default: -1.92212000E-001
Description: Non-local exchange, u^0 coefficient
_CXNL1
Type: real
Default: 4.73936000E+000
Description: Non-local exchange, u^1 coefficient
_CXNL2
Type: real
Default: -2.66188000E+001
Description: Non-local exchange, u^2 coefficient
_CXNL3
Type: real
Default: 2.24891000E+001
Description: Non-local exchange, u^3 coefficient
HYB_MGGA_X_CF22D
Minnesota CF22D hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 4.62806000E-001
Description: exact exchange
_CC000
Type: real
Default: 2.44161160E-001
Description: CC000
_CC001
Type: real
Default: -3.89728151E-001
Description: CC001
_CC002
Type: real
Default: -1.82967586E+000
Description: CC002
_CC003
Type: real
Default: 1.39604477E+000
Description: CC003
_CC004
Type: real
Default: 2.31504713E+000
Description: CC004
_CC005
Type: real
Default: 3.97552547E-001
Description: CC005
_CC010
Type: real
Default: 1.08214441E+000
Description: CC010
_CC011
Type: real
Default: -7.89456003E+000
Description: CC011
_CC012
Type: real
Default: -3.65625303E+000
Description: CC012
_CC013
Type: real
Default: 2.57449651E+000
Description: CC013
_CC014
Type: real
Default: 4.03103841E+000
Description: CC014
_CC020
Type: real
Default: -3.93138943E+000
Description: CC020
_CC021
Type: real
Default: 3.33519075E-001
Description: CC021
_CC022
Type: real
Default: -3.03227032E+000
Description: CC022
_CC023
Type: real
Default: 3.67375229E+000
Description: CC023
_CC030
Type: real
Default: 3.00599796E+000
Description: CC030
_CC031
Type: real
Default: -6.46373387E+000
Description: CC031
_CC032
Type: real
Default: -4.59675522E+000
Description: CC032
_CC100
Type: real
Default: 9.64839180E-001
Description: CC100
_CC101
Type: real
Default: 3.63791944E-001
Description: CC101
_CC102
Type: real
Default: 1.64650662E+000
Description: CC102
_CC103
Type: real
Default: -3.50464155E+000
Description: CC103
_CC104
Type: real
Default: -3.92222807E+000
Description: CC104
_CC110
Type: real
Default: 8.43718076E-001
Description: CC110
_CC111
Type: real
Default: 1.07793733E+001
Description: CC111
_CC112
Type: real
Default: 2.29361267E+000
Description: CC112
_CC113
Type: real
Default: 7.08836329E+000
Description: CC113
_CC120
Type: real
Default: 2.59877074E+000
Description: CC120
_CC121
Type: real
Default: -8.85221160E-002
Description: CC121
_CC122
Type: real
Default: 7.18080903E+000
Description: CC122
_CC200
Type: real
Default: -1.01751401E+000
Description: CC200
_CC201
Type: real
Default: 1.73502031E+000
Description: CC201
_CC202
Type: real
Default: 3.49924156E+000
Description: CC202
_CC203
Type: real
Default: 9.22224945E-001
Description: CC203
_CC210
Type: real
Default: -2.21290392E+000
Description: CC210
_CC211
Type: real
Default: 2.43080429E-001
Description: CC211
_CC212
Type: real
Default: 1.73063218E+001
Description: CC212
_CC300
Type: real
Default: 3.11402396E-001
Description: CC300
_CC301
Type: real
Default: -3.25712601E+000
Description: CC301
_CC302
Type: real
Default: -3.37239974E+000
Description: CC302
HYB_MGGA_X_DLDF
Dispersionless Density Functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_X_JS18
Jana and Samal 2018, screened range-separated TM exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.00000000E-001
Description: Fraction of short-range Hartree-Fock exchange
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_MGGA_X_M05
Minnesota M05 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0 parameter
_A1
Type: real
Default: 8.15100000E-002
Description: a1 parameter
_A10
Type: real
Default: 3.64802000E+000
Description: a10 parameter
_A11
Type: real
Default: 3.40224800E+001
Description: a11 parameter
_A2
Type: real
Default: -4.39560000E-001
Description: a2 parameter
_A3
Type: real
Default: -3.22422000E+000
Description: a3 parameter
_A4
Type: real
Default: 2.01819000E+000
Description: a4 parameter
_A5
Type: real
Default: 8.79431000E+000
Description: a5 parameter
_A6
Type: real
Default: -2.95000000E-003
Description: a6 parameter
_A7
Type: real
Default: 9.82029000E+000
Description: a7 parameter
_A8
Type: real
Default: -4.82351000E+000
Description: a8 parameter
_A9
Type: real
Default: -4.81757400E+001
Description: a9 parameter
_CSI_HF
Type: real
Default: 7.20000000E-001
Description: overall scaling for DFT part
_CX
Type: real
Default: 2.80000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_M05_2X
Minnesota M05-2X hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0 parameter
_A1
Type: real
Default: -5.68330000E-001
Description: a1 parameter
_A10
Type: real
Default: -1.32220500E+001
Description: a10 parameter
_A11
Type: real
Default: 1.52369400E+001
Description: a11 parameter
_A2
Type: real
Default: -1.30057000E+000
Description: a2 parameter
_A3
Type: real
Default: 5.50070000E+000
Description: a3 parameter
_A4
Type: real
Default: 9.06402000E+000
Description: a4 parameter
_A5
Type: real
Default: -3.22107500E+001
Description: a5 parameter
_A6
Type: real
Default: -2.37329800E+001
Description: a6 parameter
_A7
Type: real
Default: 7.02299600E+001
Description: a7 parameter
_A8
Type: real
Default: 2.98861400E+001
Description: a8 parameter
_A9
Type: real
Default: -6.02577800E+001
Description: a9 parameter
_CSI_HF
Type: real
Default: 4.40000000E-001
Description: overall scaling for DFT part
_CX
Type: real
Default: 5.60000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_M06
Minnesota M06 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 5.87794300E-001
Description: _a0 parameter
_A1
Type: real
Default: -1.37177600E-001
Description: _a1 parameter
_A10
Type: real
Default: 2.04374700E+001
Description: _a10 parameter
_A11
Type: real
Default: 1.25650400E+001
Description: _a11 parameter
_A2
Type: real
Default: 2.68236700E-001
Description: _a2 parameter
_A3
Type: real
Default: -2.51589800E+000
Description: _a3 parameter
_A4
Type: real
Default: -2.97889200E+000
Description: _a4 parameter
_A5
Type: real
Default: 8.71067900E+000
Description: _a5 parameter
_A6
Type: real
Default: 1.68819500E+001
Description: _a6 parameter
_A7
Type: real
Default: -4.48972400E+000
Description: _a7 parameter
_A8
Type: real
Default: -3.29998300E+001
Description: _a8 parameter
_A9
Type: real
Default: -1.44905000E+001
Description: _a9 parameter
_D0
Type: real
Default: 1.42205700E-001
Description: _d0 parameter
_D1
Type: real
Default: 7.37031900E-004
Description: _d1 parameter
_D2
Type: real
Default: -1.60137300E-002
Description: _d2 parameter
_D3
Type: real
Default: 0.00000000E+000
Description: _d3 parameter
_D4
Type: real
Default: 0.00000000E+000
Description: _d4 parameter
_D5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
_X
Type: real
Default: 2.70000000E-001
Description: Fraction of exact exchange
HYB_MGGA_X_M06_2X
Minnesota M06-2X hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 4.60000000E-001
Description: a0 parameter
_A1
Type: real
Default: -2.20605200E-001
Description: a1 parameter
_A10
Type: real
Default: 1.52280800E+001
Description: a10 parameter
_A11
Type: real
Default: 1.52222700E+001
Description: a11 parameter
_A2
Type: real
Default: -9.43178800E-002
Description: a2 parameter
_A3
Type: real
Default: 2.16449400E+000
Description: a3 parameter
_A4
Type: real
Default: -2.55646600E+000
Description: a4 parameter
_A5
Type: real
Default: -1.42213300E+001
Description: a5 parameter
_A6
Type: real
Default: 1.55504400E+001
Description: a6 parameter
_A7
Type: real
Default: 3.59807800E+001
Description: a7 parameter
_A8
Type: real
Default: -2.72275400E+001
Description: a8 parameter
_A9
Type: real
Default: -3.92409300E+001
Description: a9 parameter
_CSI_HF
Type: real
Default: 1.00000000E+000
Description: overall scaling for DFT part
_CX
Type: real
Default: 5.40000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_M06_HF
Minnesota M06-HF hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.17973200E-001
Description: _a0 parameter
_A1
Type: real
Default: -1.06670800E+000
Description: _a1 parameter
_A10
Type: real
Default: -2.55771600E+001
Description: _a10 parameter
_A11
Type: real
Default: 3.59040400E+001
Description: _a11 parameter
_A2
Type: real
Default: -1.46240500E-001
Description: _a2 parameter
_A3
Type: real
Default: 7.48184800E+000
Description: _a3 parameter
_A4
Type: real
Default: 3.77667900E+000
Description: _a4 parameter
_A5
Type: real
Default: -4.43611800E+001
Description: _a5 parameter
_A6
Type: real
Default: -1.83096200E+001
Description: _a6 parameter
_A7
Type: real
Default: 1.00390300E+002
Description: _a7 parameter
_A8
Type: real
Default: 3.86436000E+001
Description: _a8 parameter
_A9
Type: real
Default: -9.80601800E+001
Description: _a9 parameter
_D0
Type: real
Default: -1.17973200E-001
Description: _d0 parameter
_D1
Type: real
Default: -2.50000000E-003
Description: _d1 parameter
_D2
Type: real
Default: -1.18006500E-002
Description: _d2 parameter
_D3
Type: real
Default: 0.00000000E+000
Description: _d3 parameter
_D4
Type: real
Default: 0.00000000E+000
Description: _d4 parameter
_D5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
_X
Type: real
Default: 1.00000000E+000
Description: Fraction of exact exchange
HYB_MGGA_X_M06_SX
Minnesota M06-SX short-range hybrid exchange functional
B3
Type: real
Default: 0.00000000E+000
Description: _d3 parameter
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 9.96501680E-001
Description: _a0 parameter
_A1
Type: real
Default: 3.01264934E-002
Description: _a1 parameter
_A10
Type: real
Default: 5.19400019E-001
Description: _a10 parameter
_A11
Type: real
Default: -9.65261553E-001
Description: _a11 parameter
_A2
Type: real
Default: -1.03366758E-001
Description: _a2 parameter
_A3
Type: real
Default: -1.55653063E-001
Description: _a3 parameter
_A4
Type: real
Default: 7.95768051E-003
Description: _a4 parameter
_A5
Type: real
Default: 8.71986277E-002
Description: _a5 parameter
_A6
Type: real
Default: -8.16152626E-001
Description: _a6 parameter
_A7
Type: real
Default: 6.72773007E-001
Description: _a7 parameter
_A8
Type: real
Default: 5.21127186E-001
Description: _a8 parameter
_A9
Type: real
Default: 3.99466945E-001
Description: _a9 parameter
_B0
Type: real
Default: -3.47792307E-001
Description: _d0 parameter
_B1
Type: real
Default: 0.00000000E+000
Description: _d1 parameter
_B2
Type: real
Default: -2.70366787E-003
Description: _d2 parameter
_B4
Type: real
Default: 0.00000000E+000
Description: _d4 parameter
_B5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
_BETA
Type: real
Default: 3.35000000E-001
Description: Fraction of short-range exchange
_OMEGA
Type: real
Default: 1.00000000E-001
Description: Range separation parameter
HYB_MGGA_X_M08_HX
Minnesota M08-HX hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.33401720E+000
Description: a0
_A1
Type: real
Default: -9.47510870E+000
Description: a1
_A10
Type: real
Default: -1.40582650E+001
Description: a10
_A11
Type: real
Default: 1.28805700E+001
Description: a11
_A2
Type: real
Default: -1.25418930E+001
Description: a2
_A3
Type: real
Default: 9.13699740E+000
Description: a3
_A4
Type: real
Default: 3.47172040E+001
Description: a4
_A5
Type: real
Default: 5.88318070E+001
Description: a5
_A6
Type: real
Default: 7.13695740E+001
Description: a6
_A7
Type: real
Default: 2.33129610E+001
Description: a7
_A8
Type: real
Default: 4.83146790E+000
Description: a8
_A9
Type: real
Default: -6.50441670E+000
Description: a9
_AX
Type: real
Default: 5.22300000E-001
Description: exact exchange
_B0
Type: real
Default: -8.56318230E-001
Description: b0
_B1
Type: real
Default: 9.28103540E+000
Description: b1
_B10
Type: real
Default: 1.65878680E+001
Description: b10
_B11
Type: real
Default: 1.39932030E+001
Description: b11
_B2
Type: real
Default: 1.22607490E+001
Description: b2
_B3
Type: real
Default: -5.51896650E+000
Description: b3
_B4
Type: real
Default: -3.55349890E+001
Description: b4
_B5
Type: real
Default: -8.20499960E+001
Description: b5
_B6
Type: real
Default: -6.85865580E+001
Description: b6
_B7
Type: real
Default: 3.60856940E+001
Description: b7
_B8
Type: real
Default: -9.37409830E+000
Description: b8
_B9
Type: real
Default: -5.97316880E+001
Description: b9
HYB_MGGA_X_M08_SO
Minnesota M08-SO hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: -3.48884280E-001
Description: a0
_A1
Type: real
Default: -5.81574160E+000
Description: a1
_A10
Type: real
Default: 1.56635450E+000
Description: a10
_A11
Type: real
Default: 8.76034700E+000
Description: a11
_A2
Type: real
Default: 3.75508100E+001
Description: a2
_A3
Type: real
Default: 6.37274060E+001
Description: a3
_A4
Type: real
Default: -5.37423130E+001
Description: a4
_A5
Type: real
Default: -9.85955290E+001
Description: a5
_A6
Type: real
Default: 1.62822160E+001
Description: a6
_A7
Type: real
Default: 1.75134680E+001
Description: a7
_A8
Type: real
Default: -6.76275530E+000
Description: a8
_A9
Type: real
Default: 1.11066580E+001
Description: a9
_AX
Type: real
Default: 5.67900000E-001
Description: exact exchange
_B0
Type: real
Default: 7.80984280E-001
Description: b0
_B1
Type: real
Default: 5.45381780E+000
Description: b1
_B10
Type: real
Default: 2.08902720E+001
Description: b10
_B11
Type: real
Default: 1.09469030E+001
Description: b11
_B2
Type: real
Default: -3.78533480E+001
Description: b2
_B3
Type: real
Default: -6.22950800E+001
Description: b3
_B4
Type: real
Default: 4.67132540E+001
Description: b4
_B5
Type: real
Default: 8.73213760E+001
Description: b5
_B6
Type: real
Default: 1.60534460E+001
Description: b6
_B7
Type: real
Default: 2.01269200E+001
Description: b7
_B8
Type: real
Default: -4.03436950E+001
Description: b8
_B9
Type: real
Default: -5.85775650E+001
Description: b9
HYB_MGGA_X_M11
Minnesota M11 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: -1.83999000E-001
Description: a0 parameter
_A1
Type: real
Default: -1.39046703E+001
Description: a1 parameter
_A10
Type: real
Default: -1.34714184E+001
Description: a10 parameter
_A11
Type: real
Default: 0.00000000E+000
Description: a11 parameter
_A2
Type: real
Default: 1.18206837E+001
Description: a2 parameter
_A3
Type: real
Default: 3.10098465E+001
Description: a3 parameter
_A4
Type: real
Default: -5.19625696E+001
Description: a4 parameter
_A5
Type: real
Default: 1.55750312E+001
Description: a5 parameter
_A6
Type: real
Default: -6.94775730E+000
Description: a6 parameter
_A7
Type: real
Default: -1.58465014E+002
Description: a7 parameter
_A8
Type: real
Default: -1.48447565E+000
Description: a8 parameter
_A9
Type: real
Default: 5.51042124E+001
Description: a9 parameter
_ALPHA
Type: real
Default: 1.00000000E+000
Description: exact exchange
_B0
Type: real
Default: 7.55999000E-001
Description: b0 parameter
_B1
Type: real
Default: 1.37137944E+001
Description: b1 parameter
_B10
Type: real
Default: 7.47980859E+000
Description: b10 parameter
_B11
Type: real
Default: 0.00000000E+000
Description: b11 parameter
_B2
Type: real
Default: -1.27998304E+001
Description: b2 parameter
_B3
Type: real
Default: -2.93428814E+001
Description: b3 parameter
_B4
Type: real
Default: 5.91075674E+001
Description: b4 parameter
_B5
Type: real
Default: -2.27604866E+001
Description: b5 parameter
_B6
Type: real
Default: -1.02769340E+001
Description: b6 parameter
_B7
Type: real
Default: 1.64752731E+002
Description: b7 parameter
_B8
Type: real
Default: 1.85349258E+001
Description: b8 parameter
_B9
Type: real
Default: -5.56825639E+001
Description: b9 parameter
_BETA
Type: real
Default: -5.72000000E-001
Description: short-range exchange
_OMEGA
Type: real
Default: 2.50000000E-001
Description: range-separation
HYB_MGGA_X_MN12_SX
Minnesota MN12-SX hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 0.00000000E+000
Description: exact exchange
_CC000
Type: real
Default: 5.22655600E-001
Description: CC000
_CC001
Type: real
Default: -2.68120800E-001
Description: CC001
_CC002
Type: real
Default: -4.67070500E+000
Description: CC002
_CC003
Type: real
Default: 3.06732000E+000
Description: CC003
_CC004
Type: real
Default: 4.09537000E+000
Description: CC004
_CC005
Type: real
Default: 2.65302300E+000
Description: CC005
_CC010
Type: real
Default: 5.16596900E-001
Description: CC010
_CC011
Type: real
Default: -2.03544200E+001
Description: CC011
_CC012
Type: real
Default: -9.94647200E+000
Description: CC012
_CC013
Type: real
Default: 2.93863700E+000
Description: CC013
_CC014
Type: real
Default: 1.13110000E+001
Description: CC014
_CC020
Type: real
Default: 4.75245200E+000
Description: CC020
_CC021
Type: real
Default: -3.06133100E+000
Description: CC021
_CC022
Type: real
Default: -2.52317300E+001
Description: CC022
_CC023
Type: real
Default: 1.71090300E+001
Description: CC023
_CC030
Type: real
Default: -2.35748000E+001
Description: CC030
_CC031
Type: real
Default: -2.72775400E+001
Description: CC031
_CC032
Type: real
Default: 1.60329100E+001
Description: CC032
_CC100
Type: real
Default: 1.84250300E+000
Description: CC100
_CC101
Type: real
Default: 1.92712000E+000
Description: CC101
_CC102
Type: real
Default: 1.10798700E+001
Description: CC102
_CC103
Type: real
Default: -1.18208700E+001
Description: CC103
_CC104
Type: real
Default: -1.11776800E+001
Description: CC104
_CC110
Type: real
Default: -5.82100000E+000
Description: CC110
_CC111
Type: real
Default: 2.26654500E+001
Description: CC111
_CC112
Type: real
Default: 8.24670800E+000
Description: CC112
_CC113
Type: real
Default: -4.77836400E+000
Description: CC113
_CC120
Type: real
Default: 5.32912200E-001
Description: CC120
_CC121
Type: real
Default: -6.66675500E+000
Description: CC121
_CC122
Type: real
Default: 1.67142900E+000
Description: CC122
_CC200
Type: real
Default: -3.31140900E+000
Description: CC200
_CC201
Type: real
Default: 3.41591300E-001
Description: CC201
_CC202
Type: real
Default: -6.41307600E+000
Description: CC202
_CC203
Type: real
Default: 1.03858400E+001
Description: CC203
_CC210
Type: real
Default: 9.02627700E+000
Description: CC210
_CC211
Type: real
Default: 1.92968900E+001
Description: CC211
_CC212
Type: real
Default: 2.66923200E+001
Description: CC212
_CC300
Type: real
Default: 1.51727800E+000
Description: CC300
_CC301
Type: real
Default: -3.44250300E+000
Description: CC301
_CC302
Type: real
Default: 1.10016100E+000
Description: CC302
_OMEGA
Type: real
Default: 1.10000000E-001
Description: range separation
_SX
Type: real
Default: 2.50000000E-001
Description: short-range exchange
HYB_MGGA_X_MN15
Minnesota MN15 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 4.40000000E-001
Description: exact exchange
_CC000
Type: real
Default: 7.38522350E-002
Description: CC000
_CC001
Type: real
Default: -8.39976156E-001
Description: CC001
_CC002
Type: real
Default: -3.08266012E+000
Description: CC002
_CC003
Type: real
Default: -1.02881285E+000
Description: CC003
_CC004
Type: real
Default: -8.11697255E-001
Description: CC004
_CC005
Type: real
Default: -6.34043870E-002
Description: CC005
_CC010
Type: real
Default: 2.54805518E+000
Description: CC010
_CC011
Type: real
Default: -5.03157891E+000
Description: CC011
_CC012
Type: real
Default: 3.17021590E-001
Description: CC012
_CC013
Type: real
Default: 2.98186821E+000
Description: CC013
_CC014
Type: real
Default: -7.49503735E-001
Description: CC014
_CC020
Type: real
Default: 2.31825661E-001
Description: CC020
_CC021
Type: real
Default: 1.26196141E+000
Description: CC021
_CC022
Type: real
Default: 1.66592081E+000
Description: CC022
_CC023
Type: real
Default: 7.48330494E+000
Description: CC023
_CC030
Type: real
Default: -2.54424572E+000
Description: CC030
_CC031
Type: real
Default: 1.38472003E+000
Description: CC031
_CC032
Type: real
Default: 6.90256989E+000
Description: CC032
_CC100
Type: real
Default: 1.65739945E+000
Description: CC100
_CC101
Type: real
Default: 2.98526709E+000
Description: CC101
_CC102
Type: real
Default: 6.89391326E+000
Description: CC102
_CC103
Type: real
Default: 2.48981399E+000
Description: CC103
_CC104
Type: real
Default: 1.45472469E+000
Description: CC104
_CC110
Type: real
Default: -5.05432407E+000
Description: CC110
_CC111
Type: real
Default: 2.35273334E+000
Description: CC111
_CC112
Type: real
Default: 1.29910413E+000
Description: CC112
_CC113
Type: real
Default: 1.20316822E+000
Description: CC113
_CC120
Type: real
Default: 1.21595877E-001
Description: CC120
_CC121
Type: real
Default: 8.04834824E+000
Description: CC121
_CC122
Type: real
Default: 2.19120366E+001
Description: CC122
_CC200
Type: real
Default: -1.85233583E+000
Description: CC200
_CC201
Type: real
Default: -3.47227350E+000
Description: CC201
_CC202
Type: real
Default: -1.56459149E+000
Description: CC202
_CC203
Type: real
Default: -2.29578769E+000
Description: CC203
_CC210
Type: real
Default: 3.66648299E+000
Description: CC210
_CC211
Type: real
Default: 1.08707464E+001
Description: CC211
_CC212
Type: real
Default: 9.69669139E+000
Description: CC212
_CC300
Type: real
Default: 6.30701064E-001
Description: CC300
_CC301
Type: real
Default: -5.05825216E-001
Description: CC301
_CC302
Type: real
Default: -3.56235453E+000
Description: CC302
HYB_MGGA_X_MS2H
MS2 hybrid exchange of Sun, et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_X_MVSH
MVSh hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
HYB_MGGA_X_PI_M06_2X
Physically-informed Minnesota M06-2X hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 4.60000000E-001
Description: a0 parameter
_A1
Type: real
Default: -1.24505449E-001
Description: a1 parameter
_A10
Type: real
Default: 3.04206869E+000
Description: a10 parameter
_A11
Type: real
Default: 5.83055526E+000
Description: a11 parameter
_A2
Type: real
Default: 5.84211450E-003
Description: a2 parameter
_A3
Type: real
Default: 2.08896213E+000
Description: a3 parameter
_A4
Type: real
Default: -5.15824176E-001
Description: a4 parameter
_A5
Type: real
Default: -1.06018021E+001
Description: a5 parameter
_A6
Type: real
Default: 3.13539083E+000
Description: a6 parameter
_A7
Type: real
Default: 2.17306097E+001
Description: a7 parameter
_A8
Type: real
Default: -5.62098212E+000
Description: a8 parameter
_A9
Type: real
Default: -1.89586861E+001
Description: a9 parameter
_CSI_HF
Type: real
Default: 1.00000000E+000
Description: overall scaling for DFT part
_CX
Type: real
Default: 5.40000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_PI_M06_2X_DL
Dispersionless physically-informed Minnesota M06-2X hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 4.60000000E-001
Description: a0 parameter
_A1
Type: real
Default: -3.09008258E-004
Description: a1 parameter
_A10
Type: real
Default: -1.41390790E-002
Description: a10 parameter
_A11
Type: real
Default: 4.30423110E-002
Description: a11 parameter
_A2
Type: real
Default: -2.70748981E-003
Description: a2 parameter
_A3
Type: real
Default: 1.01431165E-002
Description: a3 parameter
_A4
Type: real
Default: 1.84599297E-002
Description: a4 parameter
_A5
Type: real
Default: -6.09892330E-002
Description: a5 parameter
_A6
Type: real
Default: -4.21257200E-002
Description: a6 parameter
_A7
Type: real
Default: 1.34832794E-001
Description: a7 parameter
_A8
Type: real
Default: 4.03138146E-002
Description: a8 parameter
_A9
Type: real
Default: -1.26515975E-001
Description: a9 parameter
_CSI_HF
Type: real
Default: 1.00000000E+000
Description: overall scaling for DFT part
_CX
Type: real
Default: 5.40000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_PJS18
Patra, Jana and Samal 2018, screened range-separated TM exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.30000000E-001
Description: Range separation parameter
HYB_MGGA_X_REVM06
Revised Minnesota M06 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 6.51139401E-001
Description: _a0 parameter
_A1
Type: real
Default: -1.21449776E-001
Description: _a1 parameter
_A10
Type: real
Default: 9.88674925E-001
Description: _a10 parameter
_A11
Type: real
Default: -4.24371413E+000
Description: _a11 parameter
_A2
Type: real
Default: -1.36704114E-001
Description: _a2 parameter
_A3
Type: real
Default: 3.98721855E-001
Description: _a3 parameter
_A4
Type: real
Default: 6.05674136E-001
Description: _a4 parameter
_A5
Type: real
Default: -2.37973866E+000
Description: _a5 parameter
_A6
Type: real
Default: -1.49209835E+000
Description: _a6 parameter
_A7
Type: real
Default: 3.03147342E+000
Description: _a7 parameter
_A8
Type: real
Default: 5.14963711E-001
Description: _a8 parameter
_A9
Type: real
Default: 2.63375191E+000
Description: _a9 parameter
_D0
Type: real
Default: -5.52394014E-002
Description: _d0 parameter
_D1
Type: real
Default: 0.00000000E+000
Description: _d1 parameter
_D2
Type: real
Default: -3.78263123E-003
Description: _d2 parameter
_D3
Type: real
Default: 0.00000000E+000
Description: _d3 parameter
_D4
Type: real
Default: 0.00000000E+000
Description: _d4 parameter
_D5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
_X
Type: real
Default: 4.04100000E-001
Description: Fraction of exact exchange
HYB_MGGA_X_REVM11
Revised Minnesota M11 hybrid exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: -3.28886089E-001
Description: a0 parameter
_A1
Type: real
Default: -8.38881505E+000
Description: a1 parameter
_A10
Type: real
Default: 0.00000000E+000
Description: a10 parameter
_A11
Type: real
Default: 0.00000000E+000
Description: a11 parameter
_A2
Type: real
Default: 7.12389106E-001
Description: a2 parameter
_A3
Type: real
Default: 3.61962130E+000
Description: a3 parameter
_A4
Type: real
Default: 4.39417082E+000
Description: a4 parameter
_A5
Type: real
Default: 5.04533456E+000
Description: a5 parameter
_A6
Type: real
Default: 7.86670612E+000
Description: a6 parameter
_A7
Type: real
Default: 0.00000000E+000
Description: a7 parameter
_A8
Type: real
Default: 0.00000000E+000
Description: a8 parameter
_A9
Type: real
Default: 0.00000000E+000
Description: a9 parameter
_ALPHA
Type: real
Default: 1.00000000E+000
Description: exact exchange
_B0
Type: real
Default: 1.10388609E+000
Description: b0 parameter
_B1
Type: real
Default: 8.04763696E+000
Description: b1 parameter
_B10
Type: real
Default: 0.00000000E+000
Description: b10 parameter
_B11
Type: real
Default: 0.00000000E+000
Description: b11 parameter
_B2
Type: real
Default: -7.35362477E-001
Description: b2 parameter
_B3
Type: real
Default: -2.47352755E+000
Description: b3 parameter
_B4
Type: real
Default: -4.73190604E+000
Description: b4 parameter
_B5
Type: real
Default: -5.85025021E+000
Description: b5 parameter
_B6
Type: real
Default: -7.50599753E+000
Description: b6 parameter
_B7
Type: real
Default: 0.00000000E+000
Description: b7 parameter
_B8
Type: real
Default: 0.00000000E+000
Description: b8 parameter
_B9
Type: real
Default: 0.00000000E+000
Description: b9 parameter
_BETA
Type: real
Default: -7.75000000E-001
Description: short-range exchange
_OMEGA
Type: real
Default: 4.00000000E-001
Description: range-separation
HYB_MGGA_X_REVSCAN0
revised SCAN hybrid exchange (SCAN0)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_EXX
Type: real
Default: 2.50000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_SCAN0
SCAN hybrid exchange (SCAN0)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_EXX
Type: real
Default: 2.50000000E-001
Description: fraction of exact exchange
HYB_MGGA_X_TAU_HCTH
Hybrid version of tau-HCTH
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AX
Type: real
Default: 1.50000000E-001
Description: Fraction of exact exchange
_CXL0
Type: real
Default: 8.67350000E-001
Description: Local exchange, u^0 coefficient
_CXL1
Type: real
Default: 3.00800000E-001
Description: Local exchange, u^1 coefficient
_CXL2
Type: real
Default: 1.22080000E+000
Description: Local exchange, u^2 coefficient
_CXL3
Type: real
Default: 1.57400000E-001
Description: Local exchange, u^3 coefficient
_CXNL0
Type: real
Default: -2.30000000E-003
Description: Non-local exchange, u^0 coefficient
_CXNL1
Type: real
Default: -2.84900000E-001
Description: Non-local exchange, u^1 coefficient
_CXNL2
Type: real
Default: 5.41460000E+000
Description: Non-local exchange, u^2 coefficient
_CXNL3
Type: real
Default: -1.09090000E+001
Description: Non-local exchange, u^3 coefficient
HYB_MGGA_X_WR2SCAN
Range-separated re-regularized SCAN exchange by Wittmann et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: fraction of full Hartree-Fock exchange
_BETA
Type: real
Default: -1.00000000E+000
Description: fraction of short-range exact exchange
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_DP2
Type: real
Default: 3.61000000E-001
Description: dp2 parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
_OMEGA
Type: real
Default: 3.00000000E-001
Description: range separation parameter
KE_GGA
Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.
FUNCTIONAL
Type: enum
Default: LLP
Usage: FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)
Description: Which one of the KE_GGA functionals should be used
Valid values:
OL1Uses first Ou-Yang and Levy functional, currently not producing correct resultsOL2Uses second Ou-Yang and Levy functional, currently not producing correct resultsLLPUses Lee, Lee, and Parr functionalPW86Uses Perdew and Wang’s 1986 functionalPW91Uses Perdew and Wang’s 1991 functionalLCUses Lembarki and Chermette functionalT92Uses Thakkar functionalPBEUses the 1996 functional of Perdew, Burke and Ernzerhof
LDA_C_1D_CSS
Casula, Sorella & Senatore
BETA
Type: real
Default: 1.00000000E+000
Description: Screening parameter
INTERACTION
Type: real
Default: 1.00000000E+000
Description: 0 (exponentially screened) | 1 (soft-Coulomb)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_1D_LOOS
P-F Loos correlation LDA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_2D_AMGB
AMGB (for 2D systems)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_2D_PRM
PRM (for 2D systems)
N
Type: real
Default: 2.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_BJ89
Barbiellini & Jarlborg 89
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -1.86470000E-001
Description: a parameter
_B
Type: real
Default: 1.89173000E+000
Description: b parameter
LDA_C_BR78
Brual & Rothstein 78
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -2.89383072E-002
Description: a parameter
_B
Type: real
Default: 2.83884793E-001
Description: b parameter
LDA_C_CHACHIYO
Chachiyo simple 2 parameter correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AF
Type: real
Default: -7.77267500E-003
Description: af parameter
_AP
Type: real
Default: -1.55453500E-002
Description: ap parameter
_BF
Type: real
Default: 2.74203609E+001
Description: bf parameter
_BP
Type: real
Default: 2.04562557E+001
Description: bp parameter
_CF
Type: real
Default: 2.74203609E+001
Description: cf parameter
_CP
Type: real
Default: 2.04562557E+001
Description: cp parameter
LDA_C_CHACHIYO_MOD
Chachiyo simple 2 parameter correlation with modified spin scaling
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AF
Type: real
Default: -7.77267500E-003
Description: af parameter
_AP
Type: real
Default: -1.55453500E-002
Description: ap parameter
_BF
Type: real
Default: 2.74203609E+001
Description: bf parameter
_BP
Type: real
Default: 2.04562557E+001
Description: bp parameter
_CF
Type: real
Default: 2.74203609E+001
Description: cf parameter
_CP
Type: real
Default: 2.04562557E+001
Description: cp parameter
LDA_C_EPC17
epc17(-1): electron-proton correlation 2017
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 2.35000000E+000
Description: a
_B
Type: real
Default: 2.40000000E+000
Description: b
_C
Type: real
Default: 3.20000000E+000
Description: c
LDA_C_EPC17_2
epc17-2: electron-proton correlation 2017 for proton affinities
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 2.35000000E+000
Description: a
_B
Type: real
Default: 2.40000000E+000
Description: b
_C
Type: real
Default: 6.60000000E+000
Description: c
LDA_C_EPC18_1
epc18-1: electron-proton correlation 2018
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.80000000E+000
Description: a
_B
Type: real
Default: 1.00000000E-001
Description: b
_C
Type: real
Default: 3.00000000E-002
Description: c
LDA_C_EPC18_2
epc18-2: electron-proton correlation 2018 for proton affinities
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 3.90000000E+000
Description: a
_B
Type: real
Default: 5.00000000E-001
Description: b
_C
Type: real
Default: 6.00000000E-002
Description: c
LDA_C_GK72
Gordon and Kim 1972
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_GL
Gunnarsson & Lundqvist
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0
Type: real
Default: 3.33000000E-002
Description: c0 parameter
_C1
Type: real
Default: 2.03000000E-002
Description: c1 parameter
_R0
Type: real
Default: 1.14000000E+001
Description: r0 parameter
_R1
Type: real
Default: 1.59000000E+001
Description: r1 parameter
LDA_C_GOMBAS
Gombas
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_HL
Hedin & Lundqvist
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0
Type: real
Default: 2.25000000E-002
Description: c0 parameter
_C1
Type: real
Default: 2.25000000E-002
Description: c1 parameter
_R0
Type: real
Default: 2.10000000E+001
Description: r0 parameter
_R1
Type: real
Default: 2.10000000E+001
Description: r1 parameter
LDA_C_KARASIEV
Karasiev reparameterization of Chachiyo
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AF
Type: real
Default: -7.77267500E-003
Description: af parameter
_AP
Type: real
Default: -1.55453500E-002
Description: ap parameter
_BF
Type: real
Default: 2.83559732E+001
Description: bf parameter
_BP
Type: real
Default: 2.17392245E+001
Description: bp parameter
_CF
Type: real
Default: 2.74203609E+001
Description: cf parameter
_CP
Type: real
Default: 2.04562557E+001
Description: cp parameter
LDA_C_KARASIEV_MOD
Karasiev reparameterization of Chachiyo
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AF
Type: real
Default: -7.77267500E-003
Description: af parameter
_AP
Type: real
Default: -1.55453500E-002
Description: ap parameter
_BF
Type: real
Default: 2.83559732E+001
Description: bf parameter
_BP
Type: real
Default: 2.17392245E+001
Description: bp parameter
_CF
Type: real
Default: 2.74203609E+001
Description: cf parameter
_CP
Type: real
Default: 2.04562557E+001
Description: cp parameter
LDA_C_LP96
Liu-Parr correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: -6.03000000E-002
Description: C1 parameter
_C2
Type: real
Default: 1.75000000E-002
Description: C2 parameter
_C3
Type: real
Default: -5.30000000E-004
Description: C3 parameter
_C4
Type: real
Default: 0.00000000E+000
Description: C4 parameter
LDA_C_LP96_B
Liu-Parr correlation with 4 parameters
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: -5.32000000E-002
Description: C1 parameter
_C2
Type: real
Default: 1.21000000E-002
Description: C2 parameter
_C3
Type: real
Default: -3.00000000E-004
Description: C3 parameter
_C4
Type: real
Default: -7.00000000E-003
Description: C4 parameter
LDA_C_MCWEENY
McWeeny 76
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -2.10573826E-001
Description: a parameter
_B
Type: real
Default: 2.03245857E+000
Description: b parameter
LDA_C_ML1
Modified LSD (version 1) of Proynov and Salahub
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_FC
Type: real
Default: 2.02600000E-001
Description: fc
_Q
Type: real
Default: 8.40000000E-002
Description: q
LDA_C_ML2
Modified LSD (version 2) of Proynov and Salahub
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_FC
Type: real
Default: 2.66000000E-001
Description: fc
_Q
Type: real
Default: 5.00000000E-001
Description: q
LDA_C_OB_PW
Ortiz & Ballone (PW parametrization)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 2.64810000E-002
Description: alpha10
_ALPHA1_1
Type: real
Default: 2.24650000E-002
Description: alpha11
_ALPHA1_2
Type: real
Default: 1.11250000E-001
Description: alpha12
_A_0
Type: real
Default: 3.10910000E-002
Description: a0
_A_1
Type: real
Default: 1.55450000E-002
Description: a1
_A_2
Type: real
Default: 1.68870000E-002
Description: a2
_BETA1_0
Type: real
Default: 7.59570000E+000
Description: beta10
_BETA1_1
Type: real
Default: 1.41189000E+001
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 3.58760000E+000
Description: beta20
_BETA2_1
Type: real
Default: 6.19770000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: -4.66470000E-001
Description: beta30
_BETA3_1
Type: real
Default: -5.60430000E-001
Description: beta31
_BETA3_2
Type: real
Default: 8.80260000E-001
Description: beta32
_BETA4_0
Type: real
Default: 1.33540000E-001
Description: beta40
_BETA4_1
Type: real
Default: 1.13130000E-001
Description: beta41
_BETA4_2
Type: real
Default: 4.96710000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992100E+000
Description: fz20
_PP_0
Type: real
Default: 1.00000000E+000
Description: pp0
_PP_1
Type: real
Default: 1.00000000E+000
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_OB_PZ
Ortiz & Ballone (PZ parametrization)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 3.10910000E-002
Description: a0 parameter
_A1
Type: real
Default: 1.55450000E-002
Description: a1 parameter
_B0
Type: real
Default: -4.66440000E-002
Description: b0 parameter
_B1
Type: real
Default: -2.55990000E-002
Description: b1 parameter
_BETA10
Type: real
Default: 5.63710000E-001
Description: beta10 parameter
_BETA11
Type: real
Default: 1.11846000E+000
Description: beta11 parameter
_BETA20
Type: real
Default: 2.73580000E-001
Description: beta20 parameter
_BETA21
Type: real
Default: 1.87970000E-001
Description: beta21 parameter
_C0
Type: real
Default: 4.19000000E-003
Description: c0 parameter
_C1
Type: real
Default: 3.29000000E-003
Description: c1 parameter
_D0
Type: real
Default: -9.83000000E-003
Description: d0 parameter
_D1
Type: real
Default: -3.00000000E-003
Description: d1 parameter
_GAMMA0
Type: real
Default: -1.03756000E-001
Description: gamma0 parameter
_GAMMA1
Type: real
Default: -6.59510000E-002
Description: gamma1 parameter
LDA_C_OW
Optimized Wigner
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -9.34969508E-002
Description: a parameter
_B
Type: real
Default: 1.77750857E+000
Description: b parameter
LDA_C_OW_LYP
Wigner with corresponding LYP parameters
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -8.74178715E-002
Description: a parameter
_B
Type: real
Default: 1.77750857E+000
Description: b parameter
LDA_C_PK09
Proynov and Kong 2009
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_PMGB06
Long-range LDA correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.00000000E-001
Description: screening parameter
LDA_C_PW
Perdew & Wang
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 2.13700000E-001
Description: alpha10
_ALPHA1_1
Type: real
Default: 2.05480000E-001
Description: alpha11
_ALPHA1_2
Type: real
Default: 1.11250000E-001
Description: alpha12
_A_0
Type: real
Default: 3.10910000E-002
Description: a0
_A_1
Type: real
Default: 1.55450000E-002
Description: a1
_A_2
Type: real
Default: 1.68870000E-002
Description: a2
_BETA1_0
Type: real
Default: 7.59570000E+000
Description: beta10
_BETA1_1
Type: real
Default: 1.41189000E+001
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 3.58760000E+000
Description: beta20
_BETA2_1
Type: real
Default: 6.19770000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: 1.63820000E+000
Description: beta30
_BETA3_1
Type: real
Default: 3.36620000E+000
Description: beta31
_BETA3_2
Type: real
Default: 8.80260000E-001
Description: beta32
_BETA4_0
Type: real
Default: 4.92940000E-001
Description: beta40
_BETA4_1
Type: real
Default: 6.25170000E-001
Description: beta41
_BETA4_2
Type: real
Default: 4.96710000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992100E+000
Description: fz20
_PP_0
Type: real
Default: 1.00000000E+000
Description: pp0
_PP_1
Type: real
Default: 1.00000000E+000
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_PW_ERF
Short ranged correlation LDA (erfc)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
SHORT_RANGE_OMEGA
Type: real
Default: 5.00000000E-001
Description: short-range screening parameter
LDA_C_PW_MOD
Perdew & Wang (modified)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 2.13700000E-001
Description: alpha10
_ALPHA1_1
Type: real
Default: 2.05480000E-001
Description: alpha11
_ALPHA1_2
Type: real
Default: 1.11250000E-001
Description: alpha12
_A_0
Type: real
Default: 3.10907000E-002
Description: a0
_A_1
Type: real
Default: 1.55453500E-002
Description: a1
_A_2
Type: real
Default: 1.68869000E-002
Description: a2
_BETA1_0
Type: real
Default: 7.59570000E+000
Description: beta10
_BETA1_1
Type: real
Default: 1.41189000E+001
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 3.58760000E+000
Description: beta20
_BETA2_1
Type: real
Default: 6.19770000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: 1.63820000E+000
Description: beta30
_BETA3_1
Type: real
Default: 3.36620000E+000
Description: beta31
_BETA3_2
Type: real
Default: 8.80260000E-001
Description: beta32
_BETA4_0
Type: real
Default: 4.92940000E-001
Description: beta40
_BETA4_1
Type: real
Default: 6.25170000E-001
Description: beta41
_BETA4_2
Type: real
Default: 4.96710000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992093E+000
Description: fz20
_PP_0
Type: real
Default: 1.00000000E+000
Description: pp0
_PP_1
Type: real
Default: 1.00000000E+000
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_PW_RPA
Perdew & Wang (fit to the RPA energy)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 8.24770000E-002
Description: alpha10
_ALPHA1_1
Type: real
Default: 3.53740000E-002
Description: alpha11
_ALPHA1_2
Type: real
Default: 2.88290000E-002
Description: alpha12
_A_0
Type: real
Default: 3.10910000E-002
Description: a0
_A_1
Type: real
Default: 1.55450000E-002
Description: a1
_A_2
Type: real
Default: 1.68870000E-002
Description: a2
_BETA1_0
Type: real
Default: 5.14860000E+000
Description: beta10
_BETA1_1
Type: real
Default: 6.48690000E+000
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 1.64830000E+000
Description: beta20
_BETA2_1
Type: real
Default: 1.30830000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: 2.36470000E-001
Description: beta30
_BETA3_1
Type: real
Default: 1.51800000E-001
Description: beta31
_BETA3_2
Type: real
Default: 4.79900000E-001
Description: beta32
_BETA4_0
Type: real
Default: 2.06140000E-001
Description: beta40
_BETA4_1
Type: real
Default: 8.23490000E-002
Description: beta41
_BETA4_2
Type: real
Default: 1.22790000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992100E+000
Description: fz20
_PP_0
Type: real
Default: 7.50000000E-001
Description: pp0
_PP_1
Type: real
Default: 7.50000000E-001
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_PZ
Perdew & Zunger
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 3.11000000E-002
Description: a0 parameter
_A1
Type: real
Default: 1.55500000E-002
Description: a1 parameter
_B0
Type: real
Default: -4.80000000E-002
Description: b0 parameter
_B1
Type: real
Default: -2.69000000E-002
Description: b1 parameter
_BETA10
Type: real
Default: 1.05290000E+000
Description: beta10 parameter
_BETA11
Type: real
Default: 1.39810000E+000
Description: beta11 parameter
_BETA20
Type: real
Default: 3.33400000E-001
Description: beta20 parameter
_BETA21
Type: real
Default: 2.61100000E-001
Description: beta21 parameter
_C0
Type: real
Default: 2.00000000E-003
Description: c0 parameter
_C1
Type: real
Default: 7.00000000E-004
Description: c1 parameter
_D0
Type: real
Default: -1.16000000E-002
Description: d0 parameter
_D1
Type: real
Default: -4.80000000E-003
Description: d1 parameter
_GAMMA0
Type: real
Default: -1.42300000E-001
Description: gamma0 parameter
_GAMMA1
Type: real
Default: -8.43000000E-002
Description: gamma1 parameter
LDA_C_PZ_MOD
Perdew & Zunger (Modified)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 3.11000000E-002
Description: a0 parameter
_A1
Type: real
Default: 1.55500000E-002
Description: a1 parameter
_B0
Type: real
Default: -4.80000000E-002
Description: b0 parameter
_B1
Type: real
Default: -2.69000000E-002
Description: b1 parameter
_BETA10
Type: real
Default: 1.05290000E+000
Description: beta10 parameter
_BETA11
Type: real
Default: 1.39810000E+000
Description: beta11 parameter
_BETA20
Type: real
Default: 3.33400000E-001
Description: beta20 parameter
_BETA21
Type: real
Default: 2.61100000E-001
Description: beta21 parameter
_C0
Type: real
Default: 2.01915194E-003
Description: c0 parameter
_C1
Type: real
Default: 6.92551213E-004
Description: c1 parameter
_D0
Type: real
Default: -1.16320664E-002
Description: d0 parameter
_D1
Type: real
Default: -4.80126354E-003
Description: d1 parameter
_GAMMA0
Type: real
Default: -1.42300000E-001
Description: gamma0 parameter
_GAMMA1
Type: real
Default: -8.43000000E-002
Description: gamma1 parameter
LDA_C_RC04
Ragot-Cortona
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_RPA
Random Phase Approximation (RPA)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_RPAF
Random Phase Approximation based Functional (RPAF)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_RPW92
Ruggeri, Rios, and Alavi restricted fit
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 2.13700000E-001
Description: alpha10
_ALPHA1_1
Type: real
Default: 2.66529000E-001
Description: alpha11
_ALPHA1_2
Type: real
Default: 1.11250000E-001
Description: alpha12
_A_0
Type: real
Default: 3.10907000E-002
Description: a0
_A_1
Type: real
Default: 1.55453500E-002
Description: a1
_A_2
Type: real
Default: 1.68869000E-002
Description: a2
_BETA1_0
Type: real
Default: 7.59570000E+000
Description: beta10
_BETA1_1
Type: real
Default: 1.41189000E+001
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 3.58760000E+000
Description: beta20
_BETA2_1
Type: real
Default: 6.19770000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: 1.63820000E+000
Description: beta30
_BETA3_1
Type: real
Default: 4.86059000E+000
Description: beta31
_BETA3_2
Type: real
Default: 8.80260000E-001
Description: beta32
_BETA4_0
Type: real
Default: 4.92940000E-001
Description: beta40
_BETA4_1
Type: real
Default: 7.50188000E-001
Description: beta41
_BETA4_2
Type: real
Default: 4.96710000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992093E+000
Description: fz20
_PP_0
Type: real
Default: 1.00000000E+000
Description: pp0
_PP_1
Type: real
Default: 1.00000000E+000
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_UPW92
Ruggeri, Rios, and Alavi unrestricted fit
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA1_0
Type: real
Default: 2.27012000E-001
Description: alpha10
_ALPHA1_1
Type: real
Default: 2.64193000E-001
Description: alpha11
_ALPHA1_2
Type: real
Default: 1.11250000E-001
Description: alpha12
_A_0
Type: real
Default: 3.10907000E-002
Description: a0
_A_1
Type: real
Default: 1.55453500E-002
Description: a1
_A_2
Type: real
Default: 1.68869000E-002
Description: a2
_BETA1_0
Type: real
Default: 7.59570000E+000
Description: beta10
_BETA1_1
Type: real
Default: 1.41189000E+001
Description: beta11
_BETA1_2
Type: real
Default: 1.03570000E+001
Description: beta12
_BETA2_0
Type: real
Default: 3.58760000E+000
Description: beta20
_BETA2_1
Type: real
Default: 6.19770000E+000
Description: beta21
_BETA2_2
Type: real
Default: 3.62310000E+000
Description: beta22
_BETA3_0
Type: real
Default: 1.76522000E+000
Description: beta30
_BETA3_1
Type: real
Default: 4.78287000E+000
Description: beta31
_BETA3_2
Type: real
Default: 8.80260000E-001
Description: beta32
_BETA4_0
Type: real
Default: 5.23918000E-001
Description: beta40
_BETA4_1
Type: real
Default: 7.50424000E-001
Description: beta41
_BETA4_2
Type: real
Default: 4.96710000E-001
Description: beta42
_FZ20
Type: real
Default: 1.70992093E+000
Description: fz20
_PP_0
Type: real
Default: 1.00000000E+000
Description: pp0
_PP_1
Type: real
Default: 1.00000000E+000
Description: pp1
_PP_2
Type: real
Default: 1.00000000E+000
Description: pp2
LDA_C_VBH
von Barth & Hedin
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0
Type: real
Default: 2.52000000E-002
Description: c0 parameter
_C1
Type: real
Default: 1.27000000E-002
Description: c1 parameter
_R0
Type: real
Default: 3.00000000E+001
Description: r0 parameter
_R1
Type: real
Default: 7.50000000E+001
Description: r1 parameter
LDA_C_VWN
Vosko, Wilk & Nusair (VWN5)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_VWN_1
Vosko, Wilk & Nusair (VWN1)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_VWN_2
Vosko, Wilk & Nusair (VWN2)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_VWN_3
Vosko, Wilk & Nusair (VWN3)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_VWN_4
Vosko, Wilk & Nusair (VWN4)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_VWN_RPA
Vosko, Wilk & Nusair (VWN5_RPA)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_W20
Xie, Wu, and Zhao interpolation ansatz without fitting parameters
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_C_WIGNER
Wigner
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -4.40000000E-001
Description: a parameter
_B
Type: real
Default: 7.80000000E+000
Description: b parameter
LDA_C_XALPHA
Slater’s Xalpha
ALPHA
Type: real
Default: 1.00000000E+000
Description: X-alpha multiplicative parameter
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_HOLE_T_C_LR
LDA exchange hole model in truncated coulomb potential
CUTOFF_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]
Description: Defines cutoff for lower integration boundary
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
LDA_K_LP
Lee and Parr Gaussian ansatz for the kinetic energy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_K_LP96
Liu-Parr kinetic
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 3.77700000E-002
Description: C1 parameter
_C2
Type: real
Default: -1.00200000E-002
Description: C2 parameter
_C3
Type: real
Default: 3.90000000E-004
Description: C3 parameter
_C4
Type: real
Default: 0.00000000E+000
Description: C4 parameter
LDA_K_LP96_B
Liu-Parr kinetic with 4 parameters
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 5.32000000E-002
Description: C1 parameter
_C2
Type: real
Default: -2.42000000E-002
Description: C2 parameter
_C3
Type: real
Default: 9.00000000E-004
Description: C3 parameter
_C4
Type: real
Default: 2.80000000E-002
Description: C4 parameter
LDA_K_TF
Thomas-Fermi kinetic energy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_K_ZLP
Wigner including kinetic energy contribution
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X
Slater exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_1D_EHWLRG_1
LDA constructed from slab-like systems of 1 electron
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_1D_EHWLRG_2
LDA constructed from slab-like systems of 2 electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_1D_EHWLRG_3
LDA constructed from slab-like systems of 3 electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_CORRKSDT
Corrected KSDT by Karasiev, Dufty and Trickey
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
T
Type: real
Default: 0.00000000E+000
Description: Temperature
LDA_XC_GDSMFB
Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
T
Type: real
Default: 0.00000000E+000
Description: Temperature
LDA_XC_KSDT
Karasiev, Sjostrom, Dufty & Trickey
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
T
Type: real
Default: 0.00000000E+000
Description: Temperature
LDA_XC_LP_A
Lee-Parr reparametrization A
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -5.35114333E-001
Description: a parameter
_B
Type: real
Default: 0.00000000E+000
Description: b parameter
LDA_XC_LP_B
Lee-Parr reparametrization B
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: -5.62037545E-001
Description: a parameter
_B
Type: real
Default: 1.36396462E-002
Description: b parameter
LDA_XC_TETER93
Teter 93
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_TH_FL
Tozer and Handy v. FL
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_W_0
Type: real
Default: -1.06141000E+000
Description: w[0]
_W_1
Type: real
Default: 8.98203000E-001
Description: w[1]
_W_2
Type: real
Default: -1.34439000E+000
Description: w[2]
_W_3
Type: real
Default: 3.02369000E-001
Description: w[3]
LDA_XC_TIH
Neural network LDA from Tozer et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_XC_ZLP
Zhao, Levy & Parr, Eq. (20)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_1D_EXPONENTIAL
Exchange in 1D for an exponentially screened interaction
BETA
Type: real
Default: 1.00000000E+000
Description: Parameter of the exponential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_1D_SOFT
Exchange in 1D for an soft-Coulomb interaction
BETA
Type: real
Default: 1.00000000E+000
Description: Parameter of the exponential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_2D
Slater exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_ERF
Short-range LDA exchange with error function kernel (erfc)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.00000000E-001
Description: screening parameter
LDA_X_RAE
Rae self-energy corrected exchange
N
Type: real
Default: 1.00000000E+000
Description: Number of electrons
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_REL
Slater exchange with relativistic corrections
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
LDA_X_SLOC
simple local model for Slater potential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.67000000E+000
Description: Prefactor
_B
Type: real
Default: 3.00000000E-001
Description: Exponent
LDA_X_T_SLOC
SLOC reparametrization for band gaps
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.77500000E+000
Description: Prefactor
_B
Type: real
Default: 2.60000000E-001
Description: Exponent
LDA_X_YUKAWA
Short-range LDA exchange with Yukawa attenuation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_OMEGA
Type: real
Default: 3.00000000E-001
Description: screening parameter
LYP
Uses the LYP functional
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
LYP_ADIABATIC
Uses the LYP correlation functional in an adiabatic fashion
LAMBDA
Type: real
Default: 1.00000000E+000
Description: Defines the parameter of the adiabatic curve.
MGGA_C_B88
Meta-GGA correlation by Becke
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_B94
Becke 1994 meta-GGA correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CAB
Type: real
Default: 6.30000000E-001
Description: cab
_CSS
Type: real
Default: 8.80000000E-001
Description: css
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
MGGA_C_BC95
Becke correlation 95
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COPP
Type: real
Default: 3.10000000E-003
Description: Opposite spin
_CSS
Type: real
Default: 3.80000000E-002
Description: Parallel spin
MGGA_C_CC
Self-interaction corrected correlation functional by Schmidt et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_CCALDA
Iso-orbital corrected LDA correlation by Lebeda et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C
Type: real
Default: 1.00000000E+004
Description: c
MGGA_C_CF22D
Minnesota CF22D correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 8.73863376E-001
Description: a0
_A1
Type: real
Default: 7.80661420E-002
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 6.57655026E+000
Description: a2
_A3
Type: real
Default: -1.12603015E+000
Description: a3
_A4
Type: real
Default: -3.24479789E+000
Description: a4
_A5
Type: real
Default: -2.18609084E+000
Description: a5
_A6
Type: real
Default: -3.48913504E+000
Description: a6
_A7
Type: real
Default: 3.09068972E+000
Description: a7
_A8
Type: real
Default: 3.86659247E+000
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 8.28203832E-001
Description: b0
_B1
Type: real
Default: -2.51870720E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: 1.04368063E+001
Description: b2
_B3
Type: real
Default: 3.58826708E+000
Description: b3
_B4
Type: real
Default: -5.78940414E+000
Description: b4
_B5
Type: real
Default: 3.35356021E+000
Description: b5
_B6
Type: real
Default: -2.43238438E+000
Description: b6
_B7
Type: real
Default: -1.14718333E+000
Description: b7
_B8
Type: real
Default: 2.99131605E+000
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_CS
Colle and Salvetti
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_DLDF
Dispersionless Density Functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CAB0
Type: real
Default: 1.00000000E+000
Description: cab0
_CAB1
Type: real
Default: 5.95153080E+000
Description: cab1
_CAB2
Type: real
Default: -1.11602877E+001
Description: cab2
_CAB3
Type: real
Default: 0.00000000E+000
Description: cab3
_CAB4
Type: real
Default: 0.00000000E+000
Description: cab4
_CSS0
Type: real
Default: 1.00000000E+000
Description: css0
_CSS1
Type: real
Default: -2.59608970E+000
Description: css1
_CSS2
Type: real
Default: 2.22337930E+000
Description: css2
_CSS3
Type: real
Default: 0.00000000E+000
Description: css3
_CSS4
Type: real
Default: 0.00000000E+000
Description: css4
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_HLTAPW
Half-and-half meta-LDAized PW correlation by Lehtola and Marques
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_LTAFRAC
Type: real
Default: 5.00000000E-001
Description: Fraction of LTA density
MGGA_C_KCIS
Krieger, Chen, Iafrate, and Savin
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_KCISK
Krieger, Chen, and Kurth
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_LAK
Lebeda-Aschebrock-Kummel meta-GGA correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_M05
Minnesota M05 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CAB0
Type: real
Default: 1.00000000E+000
Description: cab0
_CAB1
Type: real
Default: 3.78569000E+000
Description: cab1
_CAB2
Type: real
Default: -1.41526100E+001
Description: cab2
_CAB3
Type: real
Default: -7.46589000E+000
Description: cab3
_CAB4
Type: real
Default: 1.79449100E+001
Description: cab4
_CSS0
Type: real
Default: 1.00000000E+000
Description: css0
_CSS1
Type: real
Default: 3.77344000E+000
Description: css1
_CSS2
Type: real
Default: -2.60446300E+001
Description: css2
_CSS3
Type: real
Default: 3.06991300E+001
Description: css3
_CSS4
Type: real
Default: -9.22695000E+000
Description: css4
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M05_2X
Minnesota M05-2X correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CAB0
Type: real
Default: 1.00000000E+000
Description: cab0
_CAB1
Type: real
Default: 1.09297000E+000
Description: cab1
_CAB2
Type: real
Default: -3.79171000E+000
Description: cab2
_CAB3
Type: real
Default: 2.82810000E+000
Description: cab3
_CAB4
Type: real
Default: -1.05890900E+001
Description: cab4
_CSS0
Type: real
Default: 1.00000000E+000
Description: css0
_CSS1
Type: real
Default: -3.05430000E+000
Description: css1
_CSS2
Type: real
Default: 7.61854000E+000
Description: css2
_CSS3
Type: real
Default: 1.47665000E+000
Description: css3
_CSS4
Type: real
Default: -1.19236500E+001
Description: css4
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M06
Minnesota M06 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 3.74153900E+000
Description: cab0
_CAB1
Type: real
Default: 2.18709800E+002
Description: cab1
_CAB2
Type: real
Default: -4.53125200E+002
Description: cab2
_CAB3
Type: real
Default: 2.93647900E+002
Description: cab3
_CAB4
Type: real
Default: -6.28747000E+001
Description: cab4
_CSS0
Type: real
Default: 5.09405500E-001
Description: css0
_CSS1
Type: real
Default: -1.49108500E+000
Description: css1
_CSS2
Type: real
Default: 1.72392200E+001
Description: css2
_CSS3
Type: real
Default: -3.85901800E+001
Description: css3
_CSS4
Type: real
Default: 2.84504400E+001
Description: css4
_DAB0
Type: real
Default: -2.74153900E+000
Description: dab0
_DAB1
Type: real
Default: -6.72011300E-001
Description: dab1
_DAB2
Type: real
Default: -7.93268800E-002
Description: dab2
_DAB3
Type: real
Default: 1.91868100E-003
Description: dab3
_DAB4
Type: real
Default: -2.03290200E-003
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: 4.90594500E-001
Description: dss0
_DSS1
Type: real
Default: -1.43734800E-001
Description: dss1
_DSS2
Type: real
Default: 2.35782400E-001
Description: dss2
_DSS3
Type: real
Default: 1.87101500E-003
Description: dss3
_DSS4
Type: real
Default: -3.78896300E-003
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M06_2X
Minnesota M06-2X correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 8.83359600E-001
Description: cab0
_CAB1
Type: real
Default: 3.35797200E+001
Description: cab1
_CAB2
Type: real
Default: -7.04354800E+001
Description: cab2
_CAB3
Type: real
Default: 4.97827100E+001
Description: cab3
_CAB4
Type: real
Default: -1.85289100E+001
Description: cab4
_CSS0
Type: real
Default: 3.09785500E-001
Description: css0
_CSS1
Type: real
Default: -5.52864200E+000
Description: css1
_CSS2
Type: real
Default: 1.34742000E+001
Description: css2
_CSS3
Type: real
Default: -3.21362300E+001
Description: css3
_CSS4
Type: real
Default: 2.84674200E+001
Description: css4
_DAB0
Type: real
Default: 1.16640400E-001
Description: dab0
_DAB1
Type: real
Default: -9.12084700E-002
Description: dab1
_DAB2
Type: real
Default: -6.72618900E-002
Description: dab2
_DAB3
Type: real
Default: 6.72058000E-005
Description: dab3
_DAB4
Type: real
Default: 8.44801100E-004
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: 6.90214500E-001
Description: dss0
_DSS1
Type: real
Default: 9.84720400E-002
Description: dss1
_DSS2
Type: real
Default: 2.21479700E-001
Description: dss2
_DSS3
Type: real
Default: -1.96826400E-003
Description: dss3
_DSS4
Type: real
Default: -6.77547900E-003
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M06_HF
Minnesota M06-HF correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 1.67463400E+000
Description: cab0
_CAB1
Type: real
Default: 5.73201700E+001
Description: cab1
_CAB2
Type: real
Default: 5.95541600E+001
Description: cab2
_CAB3
Type: real
Default: -2.31100700E+002
Description: cab3
_CAB4
Type: real
Default: 1.25519900E+002
Description: cab4
_CSS0
Type: real
Default: 1.02325400E-001
Description: css0
_CSS1
Type: real
Default: -2.45378300E+000
Description: css1
_CSS2
Type: real
Default: 2.91318000E+001
Description: css2
_CSS3
Type: real
Default: -3.49435800E+001
Description: css3
_CSS4
Type: real
Default: 2.31595500E+001
Description: css4
_DAB0
Type: real
Default: -6.74633800E-001
Description: dab0
_DAB1
Type: real
Default: -1.53400200E-001
Description: dab1
_DAB2
Type: real
Default: -9.02152100E-002
Description: dab2
_DAB3
Type: real
Default: -1.29203700E-003
Description: dab3
_DAB4
Type: real
Default: -2.35298300E-004
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: 8.97674600E-001
Description: dss0
_DSS1
Type: real
Default: -2.34583000E-001
Description: dss1
_DSS2
Type: real
Default: 2.36817300E-001
Description: dss2
_DSS3
Type: real
Default: -9.91389000E-004
Description: dss3
_DSS4
Type: real
Default: -1.14616500E-002
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M06_L
Minnesota M06-L correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 6.04237400E-001
Description: cab0
_CAB1
Type: real
Default: 1.77678300E+002
Description: cab1
_CAB2
Type: real
Default: -2.51325200E+002
Description: cab2
_CAB3
Type: real
Default: 7.63517300E+001
Description: cab3
_CAB4
Type: real
Default: -1.25569900E+001
Description: cab4
_CSS0
Type: real
Default: 5.34946600E-001
Description: css0
_CSS1
Type: real
Default: 5.39662000E-001
Description: css1
_CSS2
Type: real
Default: -3.16121700E+001
Description: css2
_CSS3
Type: real
Default: 5.14959200E+001
Description: css3
_CSS4
Type: real
Default: -2.91961300E+001
Description: css4
_DAB0
Type: real
Default: 3.95762600E-001
Description: dab0
_DAB1
Type: real
Default: -5.61454600E-001
Description: dab1
_DAB2
Type: real
Default: 1.40396300E-002
Description: dab2
_DAB3
Type: real
Default: 9.83144200E-004
Description: dab3
_DAB4
Type: real
Default: -3.57717600E-003
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: 4.65053400E-001
Description: dss0
_DSS1
Type: real
Default: 1.61758900E-001
Description: dss1
_DSS2
Type: real
Default: 1.83365700E-001
Description: dss2
_DSS3
Type: real
Default: 4.69210000E-004
Description: dss3
_DSS4
Type: real
Default: -4.99057300E-003
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M06_SX
Minnesota M06-SX correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 1.63738167E-001
Description: cab0
_CAB1
Type: real
Default: -4.36481171E-001
Description: cab1
_CAB2
Type: real
Default: -1.90232628E+000
Description: cab2
_CAB3
Type: real
Default: -1.42432903E+000
Description: cab3
_CAB4
Type: real
Default: -9.05909137E-001
Description: cab4
_CSS0
Type: real
Default: 1.17575011E+000
Description: css0
_CSS1
Type: real
Default: 6.58083497E-001
Description: css1
_CSS2
Type: real
Default: -2.78913775E+000
Description: css2
_CSS3
Type: real
Default: -1.18597602E+000
Description: css3
_CSS4
Type: real
Default: 1.16439928E+000
Description: css4
_DAB0
Type: real
Default: 7.40594620E-001
Description: dab0
_DAB1
Type: real
Default: 1.23306511E-002
Description: dab1
_DAB2
Type: real
Default: -1.88253422E-002
Description: dab2
_DAB3
Type: real
Default: 0.00000000E+000
Description: dab3
_DAB4
Type: real
Default: 0.00000000E+000
Description: dab4
_DAB5
Type: real
Default: 4.87276242E-004
Description: dab5
_DSS0
Type: real
Default: 8.17322574E-002
Description: dss0
_DSS1
Type: real
Default: -2.88531086E-002
Description: dss1
_DSS2
Type: real
Default: 9.05917735E-002
Description: dss2
_DSS3
Type: real
Default: 0.00000000E+000
Description: dss3
_DSS4
Type: real
Default: 0.00000000E+000
Description: dss4
_DSS5
Type: real
Default: -4.86297499E-004
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_M08_HX
Minnesota M08 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0
_A1
Type: real
Default: -4.06613870E-001
Description: a1
_A10
Type: real
Default: -1.12974030E+002
Description: a10
_A11
Type: real
Default: 3.36293120E+002
Description: a11
_A2
Type: real
Default: -3.32325300E+000
Description: a2
_A3
Type: real
Default: 1.55409800E+000
Description: a3
_A4
Type: real
Default: 4.42480330E+001
Description: a4
_A5
Type: real
Default: -8.43519300E+001
Description: a5
_A6
Type: real
Default: -1.19555810E+002
Description: a6
_A7
Type: real
Default: 3.91470810E+002
Description: a7
_A8
Type: real
Default: 1.83638510E+002
Description: a8
_A9
Type: real
Default: -6.32682230E+002
Description: a9
_B0
Type: real
Default: 1.38123340E+000
Description: b0
_B1
Type: real
Default: -2.46838060E+000
Description: b1
_B10
Type: real
Default: -4.34308130E+002
Description: b10
_B11
Type: real
Default: 5.66279640E+001
Description: b11
_B2
Type: real
Default: -1.19015010E+001
Description: b2
_B3
Type: real
Default: -5.41126670E+001
Description: b3
_B4
Type: real
Default: 1.00558460E+001
Description: b4
_B5
Type: real
Default: 1.48006870E+002
Description: b5
_B6
Type: real
Default: 1.15614200E+002
Description: b6
_B7
Type: real
Default: 2.55918150E+002
Description: b7
_B8
Type: real
Default: 2.13207720E+002
Description: b8
_B9
Type: real
Default: -4.84120670E+002
Description: b9
MGGA_C_M08_SO
Minnesota M08-SO correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0
_A1
Type: real
Default: 0.00000000E+000
Description: a1
_A10
Type: real
Default: -1.96384250E+002
Description: a10
_A11
Type: real
Default: 1.18814590E+002
Description: a11
_A2
Type: real
Default: -3.99808860E+000
Description: a2
_A3
Type: real
Default: 1.29823400E+001
Description: a3
_A4
Type: real
Default: 1.01175070E+002
Description: a4
_A5
Type: real
Default: -8.95419840E+001
Description: a5
_A6
Type: real
Default: -3.56402420E+002
Description: a6
_A7
Type: real
Default: 2.06988030E+002
Description: a7
_A8
Type: real
Default: 4.60377800E+002
Description: a8
_A9
Type: real
Default: -2.45105590E+002
Description: a9
_B0
Type: real
Default: 1.00000000E+000
Description: b0
_B1
Type: real
Default: -4.41174030E+000
Description: b1
_B10
Type: real
Default: 5.66763000E+001
Description: b10
_B11
Type: real
Default: 3.16737460E+002
Description: b11
_B2
Type: real
Default: -6.41286220E+000
Description: b2
_B3
Type: real
Default: 4.75836350E+001
Description: b3
_B4
Type: real
Default: 1.86300530E+002
Description: b4
_B5
Type: real
Default: -1.28007840E+002
Description: b5
_B6
Type: real
Default: -5.53852580E+002
Description: b6
_B7
Type: real
Default: 1.38737270E+002
Description: b7
_B8
Type: real
Default: 4.16465370E+002
Description: b8
_B9
Type: real
Default: -2.66265770E+002
Description: b9
MGGA_C_M11
Minnesota M11 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0
_A1
Type: real
Default: 0.00000000E+000
Description: a1
_A10
Type: real
Default: -9.18410670E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: -3.89332500E+000
Description: a2
_A3
Type: real
Default: -2.16884550E+000
Description: a3
_A4
Type: real
Default: 9.34972000E+000
Description: a4
_A5
Type: real
Default: -1.98451400E+001
Description: a5
_A6
Type: real
Default: 2.34552530E+000
Description: a6
_A7
Type: real
Default: 7.92465130E+001
Description: a7
_A8
Type: real
Default: 9.60427570E+000
Description: a8
_A9
Type: real
Default: -6.78567190E+001
Description: a9
_B0
Type: real
Default: 7.22397980E-001
Description: b0
_B1
Type: real
Default: 4.37305640E-001
Description: b1
_B10
Type: real
Default: -1.14598680E+002
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: -1.60888090E+001
Description: b2
_B3
Type: real
Default: -6.55424370E+001
Description: b3
_B4
Type: real
Default: 3.20572300E+001
Description: b4
_B5
Type: real
Default: 1.86178880E+002
Description: b5
_B6
Type: real
Default: 2.04834680E+001
Description: b6
_B7
Type: real
Default: -7.08537390E+001
Description: b7
_B8
Type: real
Default: 4.44839150E+001
Description: b8
_B9
Type: real
Default: -9.44847470E+001
Description: b9
MGGA_C_M11_L
Minnesota M11-L correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0
_A1
Type: real
Default: 0.00000000E+000
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 2.75088000E+000
Description: a2
_A3
Type: real
Default: -1.56228700E+001
Description: a3
_A4
Type: real
Default: 9.36338100E+000
Description: a4
_A5
Type: real
Default: 2.14102400E+001
Description: a5
_A6
Type: real
Default: -1.42497500E+001
Description: a6
_A7
Type: real
Default: -1.13471200E+001
Description: a7
_A8
Type: real
Default: 1.02236500E+001
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 1.00000000E+000
Description: b0
_B1
Type: real
Default: -9.08206000E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: 6.13468200E+000
Description: b2
_B3
Type: real
Default: -1.33321600E+001
Description: b3
_B4
Type: real
Default: -1.46411500E+001
Description: b4
_B5
Type: real
Default: 1.71314300E+001
Description: b5
_B6
Type: real
Default: 2.48073800E+000
Description: b6
_B7
Type: real
Default: -1.00703600E+001
Description: b7
_B8
Type: real
Default: -1.11752100E-001
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_MN12_L
Minnesota MN12-L correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 8.84461000E-001
Description: a0
_A1
Type: real
Default: -2.20227900E-001
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 5.70137200E+000
Description: a2
_A3
Type: real
Default: -2.56237800E+000
Description: a3
_A4
Type: real
Default: -9.64682700E-001
Description: a4
_A5
Type: real
Default: 1.98218300E-001
Description: a5
_A6
Type: real
Default: 1.01997600E+001
Description: a6
_A7
Type: real
Default: 9.78935200E-001
Description: a7
_A8
Type: real
Default: -1.51272200E+000
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 5.32394800E-001
Description: b0
_B1
Type: real
Default: -5.83190900E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: 3.88238600E+000
Description: b2
_B3
Type: real
Default: 5.87848800E+000
Description: b3
_B4
Type: real
Default: 1.49322800E+001
Description: b4
_B5
Type: real
Default: -1.37463600E+001
Description: b5
_B6
Type: real
Default: -8.49232700E+000
Description: b6
_B7
Type: real
Default: -2.48654800E+000
Description: b7
_B8
Type: real
Default: -1.82234600E+001
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_MN12_SX
Minnesota MN12-SX correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 7.17116100E-001
Description: a0
_A1
Type: real
Default: -2.38091400E+000
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 5.79356500E+000
Description: a2
_A3
Type: real
Default: -1.24362400E+000
Description: a3
_A4
Type: real
Default: 1.36492000E+001
Description: a4
_A5
Type: real
Default: -2.11081200E+001
Description: a5
_A6
Type: real
Default: -1.59876700E+001
Description: a6
_A7
Type: real
Default: 1.42920800E+001
Description: a7
_A8
Type: real
Default: 6.14919100E+000
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 4.66369900E-001
Description: b0
_B1
Type: real
Default: -9.11068500E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: 8.70505100E+000
Description: b2
_B3
Type: real
Default: -1.81394900E+000
Description: b3
_B4
Type: real
Default: -4.14721100E-001
Description: b4
_B5
Type: real
Default: -1.02152700E+001
Description: b5
_B6
Type: real
Default: 8.24027000E-001
Description: b6
_B7
Type: real
Default: 4.99381500E+000
Description: b7
_B8
Type: real
Default: -2.56393000E+001
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_MN15
Minnesota MN15 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.09325075E+000
Description: a0
_A1
Type: real
Default: -2.69735037E-001
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 6.36899761E+000
Description: a2
_A3
Type: real
Default: -2.45337101E-001
Description: a3
_A4
Type: real
Default: -1.58710344E+000
Description: a4
_A5
Type: real
Default: 1.24698862E-001
Description: a5
_A6
Type: real
Default: 1.60581986E+000
Description: a6
_A7
Type: real
Default: 4.66206031E-001
Description: a7
_A8
Type: real
Default: 3.48497865E+000
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 1.42742499E+000
Description: b0
_B1
Type: real
Default: -3.57883682E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: 7.39872755E+000
Description: b2
_B3
Type: real
Default: 3.92781056E+000
Description: b3
_B4
Type: real
Default: 2.78980464E+000
Description: b4
_B5
Type: real
Default: 4.98832046E+000
Description: b5
_B6
Type: real
Default: 3.07946432E+000
Description: b6
_B7
Type: real
Default: 3.52163686E+000
Description: b7
_B8
Type: real
Default: 4.76967199E+000
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_MN15_L
Minnesota MN15-L correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 9.52058087E-001
Description: a0
_A1
Type: real
Default: -7.56954364E-001
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: 5.67739609E+000
Description: a2
_A3
Type: real
Default: -5.01710478E+000
Description: a3
_A4
Type: real
Default: -5.10654071E+000
Description: a4
_A5
Type: real
Default: -4.81205333E+000
Description: a5
_A6
Type: real
Default: 3.39764009E+000
Description: a6
_A7
Type: real
Default: 1.98004152E+000
Description: a7
_A8
Type: real
Default: 1.01231046E+001
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 8.19504932E-001
Description: b0
_B1
Type: real
Default: -7.68935891E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: -7.05326630E-001
Description: b2
_B3
Type: real
Default: -6.00096421E-001
Description: b3
_B4
Type: real
Default: 1.10333253E+001
Description: b4
_B5
Type: real
Default: 5.86196934E+000
Description: b5
_B6
Type: real
Default: 8.91386547E+000
Description: b6
_B7
Type: real
Default: 5.74529876E+000
Description: b7
_B8
Type: real
Default: 4.25488084E+000
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_MSCAN
Modified SCAN (mSCAN) correlation of Desmarais, Erba, Vignale, and Pittalis
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_PI_M06_2X
Physically-informed Minnesota M06-2X correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 3.18795645E+000
Description: cab0
_CAB1
Type: real
Default: 9.16748052E+001
Description: cab1
_CAB2
Type: real
Default: -7.69104553E+001
Description: cab2
_CAB3
Type: real
Default: -8.38251785E+000
Description: cab3
_CAB4
Type: real
Default: -1.24255278E+001
Description: cab4
_CSS0
Type: real
Default: -8.05221504E+001
Description: css0
_CSS1
Type: real
Default: -8.39774959E+000
Description: css1
_CSS2
Type: real
Default: 1.22023642E+002
Description: css2
_CSS3
Type: real
Default: -2.24496186E+002
Description: css3
_CSS4
Type: real
Default: 1.86914316E+002
Description: css4
_DAB0
Type: real
Default: -2.35239666E+000
Description: dab0
_DAB1
Type: real
Default: -2.86778663E-001
Description: dab1
_DAB2
Type: real
Default: -1.43194201E-002
Description: dab2
_DAB3
Type: real
Default: -2.15170742E-004
Description: dab3
_DAB4
Type: real
Default: -2.17407873E-003
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: 8.27200920E+001
Description: dss0
_DSS1
Type: real
Default: -4.05032800E-001
Description: dss1
_DSS2
Type: real
Default: 7.26404883E-001
Description: dss2
_DSS3
Type: real
Default: 2.16125420E-003
Description: dss3
_DSS4
Type: real
Default: -1.31463880E-002
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_PI_M06_2X_DL
Dispersionless physically-informed Minnesota M06-2X correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 2.95107885E+001
Description: cab0
_CAB1
Type: real
Default: -6.43287326E+001
Description: cab1
_CAB2
Type: real
Default: 4.33840077E+001
Description: cab2
_CAB3
Type: real
Default: -1.36853427E+001
Description: cab3
_CAB4
Type: real
Default: 5.09108510E+000
Description: cab4
_CSS0
Type: real
Default: 2.70283368E+001
Description: css0
_CSS1
Type: real
Default: -2.20733555E+000
Description: css1
_CSS2
Type: real
Default: -2.28984013E+001
Description: css2
_CSS3
Type: real
Default: 3.66739237E+001
Description: css3
_CSS4
Type: real
Default: -3.70195328E+001
Description: css4
_DAB0
Type: real
Default: -2.85255664E+001
Description: dab0
_DAB1
Type: real
Default: 1.08768648E-001
Description: dab1
_DAB2
Type: real
Default: -1.05521341E-001
Description: dab2
_DAB3
Type: real
Default: -8.72951987E-005
Description: dab3
_DAB4
Type: real
Default: 7.99015876E-004
Description: dab4
_DAB5
Type: real
Default: 0.00000000E+000
Description: dab5
_DSS0
Type: real
Default: -2.63995705E+001
Description: dss0
_DSS1
Type: real
Default: 2.04900938E-001
Description: dss1
_DSS2
Type: real
Default: -1.28889658E-001
Description: dss2
_DSS3
Type: real
Default: -9.75282842E-004
Description: dss3
_DSS4
Type: real
Default: 4.50949166E-004
Description: dss4
_DSS5
Type: real
Default: 0.00000000E+000
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_PKZB
Perdew, Kurth, Zupan, and Blaha
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_R2SCAN
Re-regularized SCAN correlation by Furness et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ETA
Type: real
Default: 1.00000000E-003
Description: Regularization parameter
MGGA_C_R2SCAN01
Re-regularized SCAN correlation with larger value for eta
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ETA
Type: real
Default: 1.00000000E-002
Description: Regularization parameter
MGGA_C_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: pc07 a
_B
Type: real
Default: 2.58304000E-001
Description: pc07 b
MGGA_C_REVM06
Revised Minnesota M06 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 1.22240160E+000
Description: cab0
_CAB1
Type: real
Default: 6.61390734E-001
Description: cab1
_CAB2
Type: real
Default: -1.88458104E+000
Description: cab2
_CAB3
Type: real
Default: -2.78036057E+000
Description: cab3
_CAB4
Type: real
Default: -3.06857934E+000
Description: cab4
_CSS0
Type: real
Default: 9.01722458E-001
Description: css0
_CSS1
Type: real
Default: 2.07999183E-001
Description: css1
_CSS2
Type: real
Default: -1.82374756E+000
Description: css2
_CSS3
Type: real
Default: -1.38443043E+000
Description: css3
_CSS4
Type: real
Default: -4.42325338E-001
Description: css4
_DAB0
Type: real
Default: -3.39066672E-001
Description: dab0
_DAB1
Type: real
Default: 3.79015638E-003
Description: dab1
_DAB2
Type: real
Default: -2.76248598E-002
Description: dab2
_DAB3
Type: real
Default: 0.00000000E+000
Description: dab3
_DAB4
Type: real
Default: 0.00000000E+000
Description: dab4
_DAB5
Type: real
Default: 4.07628516E-004
Description: dab5
_DSS0
Type: real
Default: -1.46709590E-001
Description: dss0
_DSS1
Type: real
Default: -1.83218701E-004
Description: dss1
_DSS2
Type: real
Default: 8.48437243E-002
Description: dss2
_DSS3
Type: real
Default: 0.00000000E+000
Description: dss3
_DSS4
Type: real
Default: 0.00000000E+000
Description: dss4
_DSS5
Type: real
Default: 2.28067717E-004
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_REVM06_L
Minnesota revM06-L correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_AB
Type: real
Default: 3.04966000E-003
Description: alpha_ab
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: alpha_ss
_CAB0
Type: real
Default: 3.44360696E-001
Description: cab0
_CAB1
Type: real
Default: -5.57080242E-001
Description: cab1
_CAB2
Type: real
Default: -2.00982116E+000
Description: cab2
_CAB3
Type: real
Default: -1.85764189E+000
Description: cab3
_CAB4
Type: real
Default: -1.07663986E+000
Description: cab4
_CSS0
Type: real
Default: 1.22765975E+000
Description: css0
_CSS1
Type: real
Default: 8.55201283E-001
Description: css1
_CSS2
Type: real
Default: -3.11334668E+000
Description: css2
_CSS3
Type: real
Default: -2.23967803E+000
Description: css3
_CSS4
Type: real
Default: 3.54638962E-001
Description: css4
_DAB0
Type: real
Default: 4.00714600E-001
Description: dab0
_DAB1
Type: real
Default: 1.57965690E-002
Description: dab1
_DAB2
Type: real
Default: -3.26809840E-002
Description: dab2
_DAB3
Type: real
Default: 0.00000000E+000
Description: dab3
_DAB4
Type: real
Default: 0.00000000E+000
Description: dab4
_DAB5
Type: real
Default: 1.26013200E-003
Description: dab5
_DSS0
Type: real
Default: -5.38821292E-001
Description: dss0
_DSS1
Type: real
Default: -2.82960300E-002
Description: dss1
_DSS2
Type: real
Default: 2.38896960E-002
Description: dss2
_DSS3
Type: real
Default: 0.00000000E+000
Description: dss3
_DSS4
Type: real
Default: 0.00000000E+000
Description: dss4
_DSS5
Type: real
Default: -2.43790200E-003
Description: dss5
_FERMI_D_CNST
Type: real
Default: 1.00000000E-010
Description: Constant for the correction term similar to 10.1063/1.2800011
_GAMMA_AB
Type: real
Default: 3.10000000E-003
Description: gamma_ab
_GAMMA_SS
Type: real
Default: 6.00000000E-002
Description: gamma_ss
MGGA_C_REVM11
Revised Minnesota M11 correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.00000000E+000
Description: a0
_A1
Type: real
Default: 0.00000000E+000
Description: a1
_A10
Type: real
Default: 0.00000000E+000
Description: a10
_A11
Type: real
Default: 0.00000000E+000
Description: a11
_A2
Type: real
Default: -7.86021298E-001
Description: a2
_A3
Type: real
Default: -5.11325854E+000
Description: a3
_A4
Type: real
Default: -4.07164889E+000
Description: a4
_A5
Type: real
Default: 1.58064212E+000
Description: a5
_A6
Type: real
Default: 8.41356876E+000
Description: a6
_A7
Type: real
Default: 0.00000000E+000
Description: a7
_A8
Type: real
Default: 0.00000000E+000
Description: a8
_A9
Type: real
Default: 0.00000000E+000
Description: a9
_B0
Type: real
Default: 9.73283902E-001
Description: b0
_B1
Type: real
Default: -2.16744504E+000
Description: b1
_B10
Type: real
Default: 0.00000000E+000
Description: b10
_B11
Type: real
Default: 0.00000000E+000
Description: b11
_B2
Type: real
Default: -9.33183246E+000
Description: b2
_B3
Type: real
Default: -1.29399607E+001
Description: b3
_B4
Type: real
Default: -2.21293207E+000
Description: b4
_B5
Type: real
Default: -2.95085491E+000
Description: b5
_B6
Type: real
Default: -1.50663194E+000
Description: b6
_B7
Type: real
Default: 0.00000000E+000
Description: b7
_B8
Type: real
Default: 0.00000000E+000
Description: b8
_B9
Type: real
Default: 0.00000000E+000
Description: b9
MGGA_C_REVSCAN
revised SCAN
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_REVSCAN_VV10
REVSCAN + VV10 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_REVTM
revised Tao and Mo 2016 exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0_C0
Type: real
Default: 0.00000000E+000
Description: C0_c0
_C0_C1
Type: real
Default: 1.00000000E-001
Description: C0_c1
_C0_C2
Type: real
Default: 3.20000000E-001
Description: C0_c2
_C0_C3
Type: real
Default: 0.00000000E+000
Description: C0_c3
_D
Type: real
Default: 2.80000000E+000
Description: d
MGGA_C_REVTPSS
revised TPSS correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0_C0
Type: real
Default: 5.90000000E-001
Description: C0_c0
_C0_C1
Type: real
Default: 9.26900000E-001
Description: C0_c1
_C0_C2
Type: real
Default: 6.22500000E-001
Description: C0_c2
_C0_C3
Type: real
Default: 2.15400000E+000
Description: C0_c3
_D
Type: real
Default: 2.80000000E+000
Description: d
MGGA_C_RMGGAC
Revised correlation energy for MGGAC exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_RPPSCAN
r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ETA
Type: real
Default: 1.00000000E-003
Description: Regularization parameter
MGGA_C_RREGTM
Revised regTM correlation by Jana et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_RSCAN
Regularized SCAN correlation by Bartok and Yates
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_SCAN
SCAN correlation of Sun, Ruzsinszky, and Perdew
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_SCANL
Deorbitalized SCAN (SCAN-L) correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: pc07 a
_B
Type: real
Default: 2.58304000E-001
Description: pc07 b
MGGA_C_SCANL_RVV10
SCAN-L + rVV10 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_SCANL_VV10
SCAN-L + VV10 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_SCAN_RVV10
SCAN + rVV10 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_SCAN_VV10
SCAN + VV10 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_TM
Tao and Mo 2016 correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta
_C0_C0
Type: real
Default: 0.00000000E+000
Description: C0_c0
_C0_C1
Type: real
Default: 1.00000000E-001
Description: C0_c1
_C0_C2
Type: real
Default: 3.20000000E-001
Description: C0_c2
_C0_C3
Type: real
Default: 0.00000000E+000
Description: C0_c3
_D
Type: real
Default: 2.80000000E+000
Description: d
MGGA_C_TPSS
Tao, Perdew, Staroverov & Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 6.67245506E-002
Description: beta
_C0_C0
Type: real
Default: 5.30000000E-001
Description: C0_c0
_C0_C1
Type: real
Default: 8.70000000E-001
Description: C0_c1
_C0_C2
Type: real
Default: 5.00000000E-001
Description: C0_c2
_C0_C3
Type: real
Default: 2.26000000E+000
Description: C0_c3
_D
Type: real
Default: 2.80000000E+000
Description: d
MGGA_C_TPSSLOC
Semilocal dynamical correlation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_C_TPSS_GAUSSIAN
Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 6.67263212E-002
Description: beta
_C0_C0
Type: real
Default: 5.30000000E-001
Description: C0_c0
_C0_C1
Type: real
Default: 8.70000000E-001
Description: C0_c1
_C0_C2
Type: real
Default: 5.00000000E-001
Description: C0_c2
_C0_C3
Type: real
Default: 2.26000000E+000
Description: C0_c3
_D
Type: real
Default: 2.80000000E+000
Description: d
MGGA_C_VSXC
VSXC (correlation part)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA_OS
Type: real
Default: 3.04966000E-003
Description: opposite-spin alpha
_ALPHA_SS
Type: real
Default: 5.15088000E-003
Description: same-spin alpha
_DAB0
Type: real
Default: 7.03501000E-001
Description: opposite-spin a parameter
_DAB1
Type: real
Default: 7.69457400E-003
Description: opposite-spin b parameter
_DAB2
Type: real
Default: 5.15276500E-002
Description: opposite-spin c parameter
_DAB3
Type: real
Default: 3.39430800E-005
Description: opposite-spin d parameter
_DAB4
Type: real
Default: -1.26942000E-003
Description: opposite-spin e parameter
_DAB5
Type: real
Default: 1.29611800E-003
Description: opposite-spin f parameter
_DSS0
Type: real
Default: 3.27091200E-001
Description: same-spin a parameter
_DSS1
Type: real
Default: -3.22891500E-002
Description: same-spin b parameter
_DSS2
Type: real
Default: -2.94240600E-002
Description: same-spin c parameter
_DSS3
Type: real
Default: 2.13422200E-003
Description: same-spin d parameter
_DSS4
Type: real
Default: -5.45155900E-003
Description: same-spin e parameter
_DSS5
Type: real
Default: 1.57757500E-002
Description: same-spin f parameter
MGGA_K_CSK1
mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.00000000E+000
Description: exponent used in the interpolation
MGGA_K_CSK4
mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.00000000E+000
Description: exponent used in the interpolation
MGGA_K_CSK_LOC1
mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.00000000E+000
Description: exponent used in the interpolation
_CP
Type: real
Default: -2.75000000E-001
Description: coefficient of the p term
_CQ
Type: real
Default: 2.89500000E+000
Description: coefficient of the q term
MGGA_K_CSK_LOC4
mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.00000000E+000
Description: exponent used in the interpolation
_CP
Type: real
Default: -2.75000000E-001
Description: coefficient of the p term
_CQ
Type: real
Default: 2.89500000E+000
Description: coefficient of the q term
MGGA_K_GEA2
Second-order gradient expansion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_K_GEA4
Fourth-order gradient expansion
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_K_L04
L0.4 by Laricchia et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 4.02000000E-001
Description: kappa parameter
MGGA_K_L06
L0.6 by Laricchia et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_KAPPA
Type: real
Default: 6.23000000E-001
Description: kappa parameter
MGGA_K_PC07
Perdew and Constantin 2007
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 5.38900000E-001
Description: a
_B
Type: real
Default: 3.00000000E+000
Description: b
MGGA_K_PC07_OPT
Reoptimized PC07 by Mejia-Rodriguez and Trickey
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: a
_B
Type: real
Default: 2.58304000E-001
Description: b
MGGA_K_PGSL025
PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.50000000E-001
Description: Coefficient of Laplacian term
_MU
Type: real
Default: 1.48148148E+000
Description: Prefactor in exponent
MGGA_K_RDA
Reduced derivative approximation by Karasiev et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 4.64766200E+001
Description: a
_A0
Type: real
Default: 5.06160000E-001
Description: A0
_A1
Type: real
Default: 3.04121000E+000
Description: A1
_A2
Type: real
Default: -3.45670000E-001
Description: A2
_A3
Type: real
Default: -1.89738000E+000
Description: A3
_B
Type: real
Default: 1.88065800E+001
Description: b
_BETA1
Type: real
Default: 1.29691000E+000
Description: beta1
_BETA2
Type: real
Default: 5.61840000E-001
Description: beta2
_BETA3
Type: real
Default: 2.19440000E-001
Description: beta3
_C
Type: real
Default: -9.03460000E-001
Description: c
MGGA_XC_B97M_V
B97M-V exchange-correlation functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_COS00
Type: real
Default: 1.00000000E+000
Description: u^00 coefficient for opposite-spin correlation
_COS01
Type: real
Default: 1.57300000E+000
Description: u^01 coefficient for opposite-spin correlation
_COS03
Type: real
Default: -6.29800000E+000
Description: u^03 coefficient for opposite-spin correlation
_COS10
Type: real
Default: 2.53500000E+000
Description: u^10 coefficient for opposite-spin correlation
_COS32
Type: real
Default: -6.42700000E+000
Description: u^32 coefficient for opposite-spin correlation
_CSS00
Type: real
Default: 1.00000000E+000
Description: u^00 coefficient for same-spin correlation
_CSS02
Type: real
Default: -1.85500000E+000
Description: u^02 coefficient for same-spin correlation
_CSS10
Type: real
Default: -5.66800000E+000
Description: u^10 coefficient for same-spin correlation
_CSS32
Type: real
Default: -2.04970000E+001
Description: u^32 coefficient for same-spin correlation
_CSS42
Type: real
Default: -2.03640000E+001
Description: u^42 coefficient for same-spin correlation
_CX00
Type: real
Default: 1.00000000E+000
Description: u^00 coefficient for exchange
_CX01
Type: real
Default: 1.30800000E+000
Description: u^01 coefficient for exchange
_CX02
Type: real
Default: 1.90100000E+000
Description: u^02 coefficient for exchange
_CX10
Type: real
Default: 4.16000000E-001
Description: u^10 coefficient for exchange
_CX11
Type: real
Default: 3.07000000E+000
Description: u^01 coefficient for exchange
MGGA_XC_CC06
Cancio and Chou 2006
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_HLE17
high local exchange 2017
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_LP90
Lee & Parr, Eq. (60)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C0
Type: real
Default: 8.05690000E-001
Description: Coefficient of first term in eq. 60
_D0
Type: real
Default: 2.42710000E-002
Description: Coefficient of second term in eq. 60
_K
Type: real
Default: 4.07430000E-003
Description: Kappa coefficient in denominators
MGGA_XC_OTPSS_D
oTPSS-D functional of Goerigk and Grimme
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_TPSSLYP1W
TPSSLYP1W
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_T_HLE17
HLE17 reparametrization for band gaps
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_VCML_RVV10
VCML-rVV10 by Trepte and Voss
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_XC_ZLP
Zhao, Levy & Parr, Eq. (21)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_2D_JS17
JS17 meta-GGA for 2D
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_2D_PRHG07
Pittalis-Rasanen-Helbig-Gross 2007
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_2D_PRHG07_PRP10
PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_B00
Becke 2000
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AT
Type: real
Default: 9.28000000E-001
Description: at
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
MGGA_X_BJ06
Becke & Johnson 06
C
Type: real
Default: 1.00000000E+000
Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 0.00000000E+000
Description: alpha = 0 for BJ06 and 1 for RPP
MGGA_X_BLOC
functional with balanced localization
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E-001
Description: b
_BLOC_A
Type: real
Default: 4.00000000E+000
Description: BLOC_a
_BLOC_B
Type: real
Default: -3.30000000E+000
Description: BLOC_b
_C
Type: real
Default: 1.59096000E+000
Description: c
_E
Type: real
Default: 1.53700000E+000
Description: e
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19510000E-001
Description: Coefficient of the 2nd order expansion
MGGA_X_BR89
Becke-Roussel 89, gamma = 0.8
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AT
Type: real
Default: 0.00000000E+000
Description: at
_GAMMA
Type: real
Default: 8.00000000E-001
Description: gamma
MGGA_X_BR89_1
Becke-Roussel 89, gamma = 1.0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_AT
Type: real
Default: 0.00000000E+000
Description: at
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
MGGA_X_BR89_EXPLICIT
Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 8.00000000E-001
Description: gamma
MGGA_X_BR89_EXPLICIT_1
Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
MGGA_X_EDMGGA
Tao 2001
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_EEL
Exact exchange-like exchange of Aschebrock et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 3.00000000E+000
Description: a0 parameter
_C
Type: real
Default: 4.75927900E+000
Description: c parameter
_X0
Type: real
Default: 1.41188476E-001
Description: x0 parameter
MGGA_X_FT98
Filatov and Thiel 1998 meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 5.28014000E-003
Description: a
_A1
Type: real
Default: 2.81604900E+000
Description: a1
_A2
Type: real
Default: 8.79058000E-001
Description: a2
_B
Type: real
Default: 3.90453900E-005
Description: b
_B1
Type: real
Default: 3.98773000E-001
Description: b1
_B2
Type: real
Default: 6.63641380E+001
Description: b2
MGGA_X_GDME_0
Generalized density-matrix with a=0
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 0.00000000E+000
Description: center of the s expansion of density-matrix
_AA
Type: real
Default: 7.06858347E+000
Description: parameter of the first (LDA) term
_BB
Type: real
Default: 9.16297857E+000
Description: parameter of the correction term
MGGA_X_GDME_KOS
Generalized density-matrix with a=0.00638
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 6.38000000E-003
Description: center of the s expansion of density-matrix
_AA
Type: real
Default: 7.06858347E+000
Description: parameter of the first (LDA) term
_BB
Type: real
Default: 9.16297857E+000
Description: parameter of the correction term
MGGA_X_GDME_NV
Generalized density-matrix with a=1/2
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 5.00000000E-001
Description: center of the s expansion of density-matrix
_AA
Type: real
Default: 7.06858347E+000
Description: parameter of the first (LDA) term
_BB
Type: real
Default: 9.16297857E+000
Description: parameter of the correction term
MGGA_X_GDME_VT
Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 0.00000000E+000
Description: center of the s expansion of density-matrix
_AA
Type: real
Default: 7.31275000E+000
Description: parameter of the first (LDA) term
_BB
Type: real
Default: 5.43182000E+000
Description: parameter of the correction term
MGGA_X_GP86
Ghosh-Parr 1986 meta-GGA exchange, later reinvestigated by Manby and Knowles
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_PREFACTOR
Type: real
Default: 8.00000000E-001
Description: Prefactor that multiplies functional
MGGA_X_GVT4
GVT4 (X part of VSXC)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_GX
GX functional of Loos
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHAINF
Type: real
Default: 8.52000000E-001
Description: alphainf
_C0
Type: real
Default: 8.27411000E-001
Description: c0
_C1
Type: real
Default: -6.43560000E-001
Description: c1
MGGA_X_HLTA
Half-and-half meta-LDAized LDA exchange by Lehtola and Marques
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_LTAFRAC
Type: real
Default: 5.00000000E-001
Description: Fraction of LTA density
MGGA_X_JK
Jemmer-Knowles meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 5.86000000E-002
Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
_GAMMA
Type: real
Default: 6.00000000E+000
Description: gamma should be 6 to get the right asymptotics of Ex
MGGA_X_KTBM_0
KTBM learned exchange - 0
A2B
Type: real
Default: 1.26957657E-002
Description: a2b
A2T
Type: real
Default: 6.36399057E-003
Description: a2t
AB
Type: real
Default: -1.01436763E-001
Description: ab
AT
Type: real
Default: 2.90691552E-001
Description: at
B2B
Type: real
Default: 2.12022819E-001
Description: b2b
B2T
Type: real
Default: 2.33860564E-001
Description: b2t
BB
Type: real
Default: 2.33045893E-001
Description: bb
BT
Type: real
Default: 9.37613150E-002
Description: bt
CB
Type: real
Default: 9.12960807E-001
Description: cb
CT
Type: real
Default: 1.03040764E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.02280932E-002
Description: xb
XT
Type: real
Default: 5.90561618E-002
Description: xt
MGGA_X_KTBM_1
KTBM learned exchange - 1
A2B
Type: real
Default: 1.24570180E-002
Description: a2b
A2T
Type: real
Default: 6.86397205E-003
Description: a2t
AB
Type: real
Default: -9.99033464E-002
Description: ab
AT
Type: real
Default: 2.89941159E-001
Description: at
B2B
Type: real
Default: 2.12789624E-001
Description: b2b
B2T
Type: real
Default: 2.32909154E-001
Description: b2t
BB
Type: real
Default: 2.32484527E-001
Description: bb
BT
Type: real
Default: 9.52700715E-002
Description: bt
CB
Type: real
Default: 9.09280346E-001
Description: cb
CT
Type: real
Default: 1.02637527E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 2.97194425E-002
Description: xb
XT
Type: real
Default: 5.94781367E-002
Description: xt
MGGA_X_KTBM_10
KTBM learned exchange - 10
A2B
Type: real
Default: -1.04012522E-002
Description: a2b
A2T
Type: real
Default: 1.76118535E-002
Description: a2t
AB
Type: real
Default: -1.21609895E-001
Description: ab
AT
Type: real
Default: 3.09129121E-001
Description: at
B2B
Type: real
Default: 2.32780354E-001
Description: b2b
B2T
Type: real
Default: 2.55672720E-001
Description: b2t
BB
Type: real
Default: 2.51183019E-001
Description: bb
BT
Type: real
Default: 8.48894460E-002
Description: bt
CB
Type: real
Default: 8.89924279E-001
Description: cb
CT
Type: real
Default: 1.03332549E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 4.21852157E-002
Description: xb
XT
Type: real
Default: 4.18665889E-002
Description: xt
MGGA_X_KTBM_11
KTBM learned exchange - 11
A2B
Type: real
Default: -1.11532348E-002
Description: a2b
A2T
Type: real
Default: 1.74930922E-002
Description: a2t
AB
Type: real
Default: -1.26543916E-001
Description: ab
AT
Type: real
Default: 3.15420691E-001
Description: at
B2B
Type: real
Default: 2.40562624E-001
Description: b2b
B2T
Type: real
Default: 2.56845183E-001
Description: b2t
BB
Type: real
Default: 2.52956386E-001
Description: bb
BT
Type: real
Default: 8.46516507E-002
Description: bt
CB
Type: real
Default: 8.85263361E-001
Description: cb
CT
Type: real
Default: 1.03728554E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 4.24745651E-002
Description: xb
XT
Type: real
Default: 4.16629414E-002
Description: xt
MGGA_X_KTBM_12
KTBM learned exchange - 12
A2B
Type: real
Default: -1.47081210E-002
Description: a2b
A2T
Type: real
Default: 1.91118917E-002
Description: a2t
AB
Type: real
Default: -1.37194679E-001
Description: ab
AT
Type: real
Default: 3.25079445E-001
Description: at
B2B
Type: real
Default: 2.56271199E-001
Description: b2b
B2T
Type: real
Default: 2.52672366E-001
Description: b2t
BB
Type: real
Default: 2.50102017E-001
Description: bb
BT
Type: real
Default: 8.86701304E-002
Description: bt
CB
Type: real
Default: 8.67868574E-001
Description: cb
CT
Type: real
Default: 1.03289929E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 4.46641460E-002
Description: xb
XT
Type: real
Default: 3.77689703E-002
Description: xt
MGGA_X_KTBM_13
KTBM learned exchange - 13
A2B
Type: real
Default: -1.88712715E-002
Description: a2b
A2T
Type: real
Default: 2.02090819E-002
Description: a2t
AB
Type: real
Default: -1.55895772E-001
Description: ab
AT
Type: real
Default: 3.40880852E-001
Description: at
B2B
Type: real
Default: 2.73231836E-001
Description: b2b
B2T
Type: real
Default: 2.41357187E-001
Description: b2t
BB
Type: real
Default: 2.36869262E-001
Description: bb
BT
Type: real
Default: 9.89944946E-002
Description: bt
CB
Type: real
Default: 8.52687633E-001
Description: cb
CT
Type: real
Default: 1.02243705E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 4.69725030E-002
Description: xb
XT
Type: real
Default: 3.20178528E-002
Description: xt
MGGA_X_KTBM_14
KTBM learned exchange - 14
A2B
Type: real
Default: -2.23301621E-002
Description: a2b
A2T
Type: real
Default: 1.92717140E-002
Description: a2t
AB
Type: real
Default: -1.83729979E-001
Description: ab
AT
Type: real
Default: 3.71261890E-001
Description: at
B2B
Type: real
Default: 2.81371259E-001
Description: b2b
B2T
Type: real
Default: 2.27670996E-001
Description: b2t
BB
Type: real
Default: 2.23486856E-001
Description: bb
BT
Type: real
Default: 1.14463423E-001
Description: bt
CB
Type: real
Default: 8.47103141E-001
Description: cb
CT
Type: real
Default: 1.00982684E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.44711956E-002
Description: xb
XT
Type: real
Default: 1.86613283E-002
Description: xt
MGGA_X_KTBM_15
KTBM learned exchange - 15
A2B
Type: real
Default: -2.30892205E-002
Description: a2b
A2T
Type: real
Default: 2.08063888E-002
Description: a2t
AB
Type: real
Default: -1.53931925E-001
Description: ab
AT
Type: real
Default: 3.35500272E-001
Description: at
B2B
Type: real
Default: 2.53247674E-001
Description: b2b
B2T
Type: real
Default: 2.71116870E-001
Description: b2t
BB
Type: real
Default: 2.67419170E-001
Description: bb
BT
Type: real
Default: 8.13054528E-002
Description: bt
CB
Type: real
Default: 8.62053099E-001
Description: cb
CT
Type: real
Default: 1.03029762E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.06109913E-002
Description: xb
XT
Type: real
Default: 2.66440051E-002
Description: xt
MGGA_X_KTBM_16
KTBM learned exchange - 16
A2B
Type: real
Default: -2.08412033E-002
Description: a2b
A2T
Type: real
Default: 1.82679663E-002
Description: a2t
AB
Type: real
Default: -1.64401392E-001
Description: ab
AT
Type: real
Default: 3.47852796E-001
Description: at
B2B
Type: real
Default: 2.62470794E-001
Description: b2b
B2T
Type: real
Default: 2.69263903E-001
Description: b2t
BB
Type: real
Default: 2.66682468E-001
Description: bb
BT
Type: real
Default: 8.26710811E-002
Description: bt
CB
Type: real
Default: 8.51726257E-001
Description: cb
CT
Type: real
Default: 1.02894453E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.14092557E-002
Description: xb
XT
Type: real
Default: 2.54885323E-002
Description: xt
MGGA_X_KTBM_17
KTBM learned exchange - 17
A2B
Type: real
Default: -2.52501572E-002
Description: a2b
A2T
Type: real
Default: 2.04914517E-002
Description: a2t
AB
Type: real
Default: -1.76908975E-001
Description: ab
AT
Type: real
Default: 3.56834592E-001
Description: at
B2B
Type: real
Default: 2.75797971E-001
Description: b2b
B2T
Type: real
Default: 2.59793189E-001
Description: b2t
BB
Type: real
Default: 2.57367827E-001
Description: bb
BT
Type: real
Default: 9.01287350E-002
Description: bt
CB
Type: real
Default: 8.46031797E-001
Description: cb
CT
Type: real
Default: 1.02927567E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.31698988E-002
Description: xb
XT
Type: real
Default: 2.09382649E-002
Description: xt
MGGA_X_KTBM_18
KTBM learned exchange - 18
A2B
Type: real
Default: -2.91625372E-002
Description: a2b
A2T
Type: real
Default: 2.13892076E-002
Description: a2t
AB
Type: real
Default: -1.91565668E-001
Description: ab
AT
Type: real
Default: 3.69584004E-001
Description: at
B2B
Type: real
Default: 2.85306827E-001
Description: b2b
B2T
Type: real
Default: 2.46358390E-001
Description: b2t
BB
Type: real
Default: 2.42865638E-001
Description: bb
BT
Type: real
Default: 1.04246515E-001
Description: bt
CB
Type: real
Default: 8.46323857E-001
Description: cb
CT
Type: real
Default: 1.02389142E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.43978649E-002
Description: xb
XT
Type: real
Default: 1.63036830E-002
Description: xt
MGGA_X_KTBM_19
KTBM learned exchange - 19
A2B
Type: real
Default: -2.65280338E-002
Description: a2b
A2T
Type: real
Default: 1.73466026E-002
Description: a2t
AB
Type: real
Default: -1.99708789E-001
Description: ab
AT
Type: real
Default: 3.88648251E-001
Description: at
B2B
Type: real
Default: 2.88315264E-001
Description: b2b
B2T
Type: real
Default: 2.33643139E-001
Description: b2t
BB
Type: real
Default: 2.32655459E-001
Description: bb
BT
Type: real
Default: 1.19582991E-001
Description: bt
CB
Type: real
Default: 8.50006340E-001
Description: cb
CT
Type: real
Default: 1.01775093E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.56346023E-002
Description: xb
XT
Type: real
Default: 1.30063445E-002
Description: xt
MGGA_X_KTBM_2
KTBM learned exchange - 2
A2B
Type: real
Default: 1.19985795E-002
Description: a2b
A2T
Type: real
Default: 7.75512829E-003
Description: a2t
AB
Type: real
Default: -9.97732470E-002
Description: ab
AT
Type: real
Default: 2.90584103E-001
Description: at
B2B
Type: real
Default: 2.17064086E-001
Description: b2b
B2T
Type: real
Default: 2.30236770E-001
Description: b2t
BB
Type: real
Default: 2.29438957E-001
Description: bb
BT
Type: real
Default: 9.78868238E-002
Description: bt
CB
Type: real
Default: 9.11214221E-001
Description: cb
CT
Type: real
Default: 1.02959367E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 2.84428915E-002
Description: xb
XT
Type: real
Default: 6.06863269E-002
Description: xt
MGGA_X_KTBM_20
KTBM learned exchange - 20
A2B
Type: real
Default: -2.29826067E-002
Description: a2b
A2T
Type: real
Default: 1.46077123E-002
Description: a2t
AB
Type: real
Default: -1.83519167E-001
Description: ab
AT
Type: real
Default: 3.65007256E-001
Description: at
B2B
Type: real
Default: 2.74727268E-001
Description: b2b
B2T
Type: real
Default: 2.63224759E-001
Description: b2t
BB
Type: real
Default: 2.65777013E-001
Description: bb
BT
Type: real
Default: 8.95449656E-002
Description: bt
CB
Type: real
Default: 8.28784206E-001
Description: cb
CT
Type: real
Default: 1.01651876E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.37926518E-002
Description: xb
XT
Type: real
Default: 1.78660762E-002
Description: xt
MGGA_X_KTBM_21
KTBM learned exchange - 21
A2B
Type: real
Default: -2.75127315E-002
Description: a2b
A2T
Type: real
Default: 1.71873157E-002
Description: a2t
AB
Type: real
Default: -1.93342187E-001
Description: ab
AT
Type: real
Default: 3.71782511E-001
Description: at
B2B
Type: real
Default: 2.80283990E-001
Description: b2b
B2T
Type: real
Default: 2.58542657E-001
Description: b2t
BB
Type: real
Default: 2.61609290E-001
Description: bb
BT
Type: real
Default: 9.41796628E-002
Description: bt
CB
Type: real
Default: 8.36987991E-001
Description: cb
CT
Type: real
Default: 1.02615895E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.52934700E-002
Description: xb
XT
Type: real
Default: 1.41413088E-002
Description: xt
MGGA_X_KTBM_22
KTBM learned exchange - 22
A2B
Type: real
Default: -3.02596896E-002
Description: a2b
A2T
Type: real
Default: 1.84551650E-002
Description: a2t
AB
Type: real
Default: -1.98630205E-001
Description: ab
AT
Type: real
Default: 3.75325742E-001
Description: at
B2B
Type: real
Default: 2.83727743E-001
Description: b2b
B2T
Type: real
Default: 2.52828122E-001
Description: b2t
BB
Type: real
Default: 2.57281530E-001
Description: bb
BT
Type: real
Default: 9.97014847E-002
Description: bt
CB
Type: real
Default: 8.42951890E-001
Description: cb
CT
Type: real
Default: 1.03143156E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.54919606E-002
Description: xb
XT
Type: real
Default: 1.23312202E-002
Description: xt
MGGA_X_KTBM_23
KTBM learned exchange - 23
A2B
Type: real
Default: -2.42452852E-002
Description: a2b
A2T
Type: real
Default: 1.24759198E-002
Description: a2t
AB
Type: real
Default: -1.99987303E-001
Description: ab
AT
Type: real
Default: 3.83459873E-001
Description: at
B2B
Type: real
Default: 2.85830665E-001
Description: b2b
B2T
Type: real
Default: 2.41418853E-001
Description: b2t
BB
Type: real
Default: 2.49214224E-001
Description: bb
BT
Type: real
Default: 1.13460173E-001
Description: bt
CB
Type: real
Default: 8.49393129E-001
Description: cb
CT
Type: real
Default: 1.02955899E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 5.11224328E-002
Description: xb
XT
Type: real
Default: 1.73236206E-002
Description: xt
MGGA_X_KTBM_24
KTBM learned exchange - 24
A2B
Type: real
Default: 2.87861157E-002
Description: a2b
A2T
Type: real
Default: -3.44286798E-002
Description: a2t
AB
Type: real
Default: -1.68524858E-001
Description: ab
AT
Type: real
Default: 3.92077318E-001
Description: at
B2B
Type: real
Default: 2.82187235E-001
Description: b2b
B2T
Type: real
Default: 2.08591137E-001
Description: b2t
BB
Type: real
Default: 2.39137808E-001
Description: bb
BT
Type: real
Default: 1.39893509E-001
Description: bt
CB
Type: real
Default: 8.50000918E-001
Description: cb
CT
Type: real
Default: 1.02284131E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 2.75656526E-002
Description: xb
XT
Type: real
Default: 5.89850070E-002
Description: xt
MGGA_X_KTBM_3
KTBM learned exchange - 3
A2B
Type: real
Default: -4.49879122E-003
Description: a2b
A2T
Type: real
Default: 2.25638688E-002
Description: a2t
AB
Type: real
Default: -9.53034515E-002
Description: ab
AT
Type: real
Default: 2.82635760E-001
Description: at
B2B
Type: real
Default: 2.37866068E-001
Description: b2b
B2T
Type: real
Default: 2.19517854E-001
Description: b2t
BB
Type: real
Default: 2.22080166E-001
Description: bb
BT
Type: real
Default: 1.08652870E-001
Description: bt
CB
Type: real
Default: 9.06205652E-001
Description: cb
CT
Type: real
Default: 1.03798116E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.12313611E-002
Description: xb
XT
Type: real
Default: 5.53509045E-002
Description: xt
MGGA_X_KTBM_4
KTBM learned exchange - 4
A2B
Type: real
Default: -2.46183022E-002
Description: a2b
A2T
Type: real
Default: 3.91606402E-002
Description: a2t
AB
Type: real
Default: -3.87857082E-002
Description: ab
AT
Type: real
Default: 2.16437623E-001
Description: at
B2B
Type: real
Default: 2.42089019E-001
Description: b2b
B2T
Type: real
Default: 2.18782148E-001
Description: b2t
BB
Type: real
Default: 2.22310394E-001
Description: bb
BT
Type: real
Default: 1.12054412E-001
Description: bt
CB
Type: real
Default: 9.11162657E-001
Description: cb
CT
Type: real
Default: 1.04472551E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.35782459E-002
Description: xb
XT
Type: real
Default: 4.91733748E-002
Description: xt
MGGA_X_KTBM_5
KTBM learned exchange - 5
A2B
Type: real
Default: -8.66483100E-003
Description: a2b
A2T
Type: real
Default: 2.33157611E-002
Description: a2t
AB
Type: real
Default: -7.90283354E-002
Description: ab
AT
Type: real
Default: 2.67577630E-001
Description: at
B2B
Type: real
Default: 2.19656073E-001
Description: b2b
B2T
Type: real
Default: 2.46409606E-001
Description: b2t
BB
Type: real
Default: 2.30725093E-001
Description: bb
BT
Type: real
Default: 9.91393613E-002
Description: bt
CB
Type: real
Default: 9.07728079E-001
Description: cb
CT
Type: real
Default: 1.01256028E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.41275359E-002
Description: xb
XT
Type: real
Default: 5.31603347E-002
Description: xt
MGGA_X_KTBM_6
KTBM learned exchange - 6
A2B
Type: real
Default: -3.89970503E-003
Description: a2b
A2T
Type: real
Default: 1.85165842E-002
Description: a2t
AB
Type: real
Default: -9.16232751E-002
Description: ab
AT
Type: real
Default: 2.83119570E-001
Description: at
B2B
Type: real
Default: 2.23614291E-001
Description: b2b
B2T
Type: real
Default: 2.46430912E-001
Description: b2t
BB
Type: real
Default: 2.35050675E-001
Description: bb
BT
Type: real
Default: 9.41998642E-002
Description: bt
CB
Type: real
Default: 8.92764829E-001
Description: cb
CT
Type: real
Default: 1.01079902E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.49156581E-002
Description: xb
XT
Type: real
Default: 5.32222075E-002
Description: xt
MGGA_X_KTBM_7
KTBM learned exchange - 7
A2B
Type: real
Default: -3.15531999E-003
Description: a2b
A2T
Type: real
Default: 1.75537156E-002
Description: a2t
AB
Type: real
Default: -9.95516506E-002
Description: ab
AT
Type: real
Default: 2.91353571E-001
Description: at
B2B
Type: real
Default: 2.33575414E-001
Description: b2b
B2T
Type: real
Default: 2.38984561E-001
Description: b2t
BB
Type: real
Default: 2.40246238E-001
Description: bb
BT
Type: real
Default: 8.98207695E-002
Description: bt
CB
Type: real
Default: 8.79696899E-001
Description: cb
CT
Type: real
Default: 1.02471322E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.49656690E-002
Description: xb
XT
Type: real
Default: 5.28730263E-002
Description: xt
MGGA_X_KTBM_8
KTBM learned exchange - 8
A2B
Type: real
Default: -1.46604998E-002
Description: a2b
A2T
Type: real
Default: 2.54877947E-002
Description: a2t
AB
Type: real
Default: -1.09648315E-001
Description: ab
AT
Type: real
Default: 2.96738757E-001
Description: at
B2B
Type: real
Default: 2.52143882E-001
Description: b2b
B2T
Type: real
Default: 2.28072642E-001
Description: b2t
BB
Type: real
Default: 2.25381954E-001
Description: bb
BT
Type: real
Default: 1.03501107E-001
Description: bt
CB
Type: real
Default: 8.92398364E-001
Description: cb
CT
Type: real
Default: 1.03835045E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 3.77029388E-002
Description: xb
XT
Type: real
Default: 4.68369914E-002
Description: xt
MGGA_X_KTBM_9
KTBM learned exchange - 9
A2B
Type: real
Default: -2.07691278E-002
Description: a2b
A2T
Type: real
Default: 2.82538739E-002
Description: a2t
AB
Type: real
Default: -1.11352370E-001
Description: ab
AT
Type: real
Default: 2.95207656E-001
Description: at
B2B
Type: real
Default: 2.63916871E-001
Description: b2b
B2T
Type: real
Default: 2.19355886E-001
Description: b2t
BB
Type: real
Default: 2.21469423E-001
Description: bb
BT
Type: real
Default: 1.09318014E-001
Description: bt
CB
Type: real
Default: 8.85615976E-001
Description: cb
CT
Type: real
Default: 1.04232837E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 4.30266512E-002
Description: xb
XT
Type: real
Default: 3.81077130E-002
Description: xt
MGGA_X_KTBM_GAP
KTBM learned exchange - GAP
A2B
Type: real
Default: 7.94789364E-002
Description: a2b
A2T
Type: real
Default: -6.72327252E-003
Description: a2t
AB
Type: real
Default: -1.74592010E-001
Description: ab
AT
Type: real
Default: 4.35402079E-001
Description: at
B2B
Type: real
Default: 2.99445235E-001
Description: b2b
B2T
Type: real
Default: 1.28517524E-001
Description: b2t
BB
Type: real
Default: 1.59921573E-001
Description: bb
BT
Type: real
Default: 1.81093570E-001
Description: bt
CB
Type: real
Default: 9.72386657E-001
Description: cb
CT
Type: real
Default: 1.12214237E+000
Description: ct
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
XB
Type: real
Default: 1.24027244E-002
Description: xb
XT
Type: real
Default: 1.11067441E-001
Description: xt
MGGA_X_LAK
Lebeda-Aschebrock-Kummel meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_LTA
Local tau approximation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_LTAFRAC
Type: real
Default: 1.00000000E+000
Description: Fraction of LTA density
MGGA_X_M06_L
Minnesota M06-L exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 3.98775600E-001
Description: _a0 parameter
_A1
Type: real
Default: 2.54821900E-001
Description: _a1 parameter
_A10
Type: real
Default: 3.42181400E+001
Description: _a10 parameter
_A11
Type: real
Default: -9.04976200E+000
Description: _a11 parameter
_A2
Type: real
Default: 3.92399400E-001
Description: _a2 parameter
_A3
Type: real
Default: -2.10365500E+000
Description: _a3 parameter
_A4
Type: real
Default: -6.30214700E+000
Description: _a4 parameter
_A5
Type: real
Default: 1.09761500E+001
Description: _a5 parameter
_A6
Type: real
Default: 3.09727300E+001
Description: _a6 parameter
_A7
Type: real
Default: -2.31848900E+001
Description: _a7 parameter
_A8
Type: real
Default: -5.67348000E+001
Description: _a8 parameter
_A9
Type: real
Default: 2.16036400E+001
Description: _a9 parameter
_D0
Type: real
Default: 6.01224400E-001
Description: _d0 parameter
_D1
Type: real
Default: 4.74882200E-003
Description: _d1 parameter
_D2
Type: real
Default: -8.63510800E-003
Description: _d2 parameter
_D3
Type: real
Default: -9.30806200E-006
Description: _d3 parameter
_D4
Type: real
Default: 4.48281100E-005
Description: _d4 parameter
_D5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
MGGA_X_M11_L
Minnesota M11-L exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 8.12113100E-001
Description: a0 parameter
_A1
Type: real
Default: 1.73812400E+001
Description: a1 parameter
_A10
Type: real
Default: 0.00000000E+000
Description: a10 parameter
_A11
Type: real
Default: 0.00000000E+000
Description: a11 parameter
_A2
Type: real
Default: 1.15400700E+000
Description: a2 parameter
_A3
Type: real
Default: 6.86955600E+001
Description: a3 parameter
_A4
Type: real
Default: 1.01686400E+002
Description: a4 parameter
_A5
Type: real
Default: -5.88746700E+000
Description: a5 parameter
_A6
Type: real
Default: 4.51740900E+001
Description: a6 parameter
_A7
Type: real
Default: -2.77314900E+000
Description: a7 parameter
_A8
Type: real
Default: -2.61721100E+001
Description: a8 parameter
_A9
Type: real
Default: 0.00000000E+000
Description: a9 parameter
_B0
Type: real
Default: 1.87886900E-001
Description: b0 parameter
_B1
Type: real
Default: -1.65387700E+001
Description: b1 parameter
_B10
Type: real
Default: 0.00000000E+000
Description: b10 parameter
_B11
Type: real
Default: 0.00000000E+000
Description: b11 parameter
_B2
Type: real
Default: 6.75575300E-001
Description: b2 parameter
_B3
Type: real
Default: -7.56757200E+001
Description: b3 parameter
_B4
Type: real
Default: -1.04027200E+002
Description: b4 parameter
_B5
Type: real
Default: 1.83185300E+001
Description: b5 parameter
_B6
Type: real
Default: -5.57335200E+001
Description: b6 parameter
_B7
Type: real
Default: -3.52021000E+000
Description: b7 parameter
_B8
Type: real
Default: 3.72427600E+001
Description: b8 parameter
_B9
Type: real
Default: 0.00000000E+000
Description: b9 parameter
_C0
Type: real
Default: -4.38661500E-001
Description: c0 parameter
_C1
Type: real
Default: -1.21401600E+002
Description: c1 parameter
_C10
Type: real
Default: 0.00000000E+000
Description: c10 parameter
_C11
Type: real
Default: 0.00000000E+000
Description: c11 parameter
_C2
Type: real
Default: -1.39357300E+002
Description: c2 parameter
_C3
Type: real
Default: -2.04664900E+000
Description: c3 parameter
_C4
Type: real
Default: 2.80409800E+001
Description: c4 parameter
_C5
Type: real
Default: -1.31225800E+001
Description: c5 parameter
_C6
Type: real
Default: -6.36181900E+000
Description: c6 parameter
_C7
Type: real
Default: -8.05575800E-001
Description: c7 parameter
_C8
Type: real
Default: 3.73655100E+000
Description: c8 parameter
_C9
Type: real
Default: 0.00000000E+000
Description: c9 parameter
_D0
Type: real
Default: 1.43866200E+000
Description: d0 parameter
_D1
Type: real
Default: 1.20946500E+002
Description: d1 parameter
_D10
Type: real
Default: 0.00000000E+000
Description: d10 parameter
_D11
Type: real
Default: 0.00000000E+000
Description: d11 parameter
_D2
Type: real
Default: 1.32825200E+002
Description: d2 parameter
_D3
Type: real
Default: 1.29635500E+001
Description: d3 parameter
_D4
Type: real
Default: 5.85486600E+000
Description: d4 parameter
_D5
Type: real
Default: -3.37816200E+000
Description: d5 parameter
_D6
Type: real
Default: -4.42339300E+001
Description: d6 parameter
_D7
Type: real
Default: 6.84447500E+000
Description: d7 parameter
_D8
Type: real
Default: 1.94954100E+001
Description: d8 parameter
_D9
Type: real
Default: 0.00000000E+000
Description: d9 parameter
_OMEGA
Type: real
Default: 2.50000000E-001
Description: range separation
MGGA_X_MBEEF
mBEEF exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MBEEFVDW
mBEEF-vdW exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MBR
modified Becke-Roussel by Patra et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_BETA
Type: real
Default: 2.00000000E+001
Description: beta
_GAMMA
Type: real
Default: 1.00000000E+000
Description: gamma
_LAMBDA
Type: real
Default: 8.77000000E-001
Description: lambda
MGGA_X_MBRXC_BG
Modified Becke-Roussel for band gaps - cuspless hole
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MBRXH_BG
Modified Becke-Roussel for band gaps - hydrogen hole
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MCML
MCML exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MGGAC
MGGAC exchange of Patra et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MK00B
Exchange for accurate virtual orbital energies (v. B)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MN12_L
Minnesota MN12-L exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CC000
Type: real
Default: 6.73598100E-001
Description: CC000
_CC001
Type: real
Default: -2.27059800E+000
Description: CC001
_CC002
Type: real
Default: -2.61371200E+000
Description: CC002
_CC003
Type: real
Default: 3.99360900E+000
Description: CC003
_CC004
Type: real
Default: 4.63557500E+000
Description: CC004
_CC005
Type: real
Default: 1.25067600E+000
Description: CC005
_CC010
Type: real
Default: 8.44492000E-001
Description: CC010
_CC011
Type: real
Default: -1.30117300E+001
Description: CC011
_CC012
Type: real
Default: -1.77773000E+001
Description: CC012
_CC013
Type: real
Default: -4.62721100E+000
Description: CC013
_CC014
Type: real
Default: 5.97660500E+000
Description: CC014
_CC020
Type: real
Default: 1.14289700E+000
Description: CC020
_CC021
Type: real
Default: -2.04022600E+001
Description: CC021
_CC022
Type: real
Default: -2.38284300E+001
Description: CC022
_CC023
Type: real
Default: 7.11910900E+000
Description: CC023
_CC030
Type: real
Default: -2.33572600E+001
Description: CC030
_CC031
Type: real
Default: -1.62263300E+001
Description: CC031
_CC032
Type: real
Default: 1.48273200E+001
Description: CC032
_CC100
Type: real
Default: 1.44928500E+000
Description: CC100
_CC101
Type: real
Default: 1.02059800E+001
Description: CC101
_CC102
Type: real
Default: 4.40745000E+000
Description: CC102
_CC103
Type: real
Default: -2.00819300E+001
Description: CC103
_CC104
Type: real
Default: -1.25356100E+001
Description: CC104
_CC110
Type: real
Default: -5.43503100E+000
Description: CC110
_CC111
Type: real
Default: 1.65673600E+001
Description: CC111
_CC112
Type: real
Default: 2.00022900E+001
Description: CC112
_CC113
Type: real
Default: -2.51310500E+000
Description: CC113
_CC120
Type: real
Default: 9.65843600E+000
Description: CC120
_CC121
Type: real
Default: -3.82528100E+000
Description: CC121
_CC122
Type: real
Default: -2.50000000E+001
Description: CC122
_CC200
Type: real
Default: -2.07008000E+000
Description: CC200
_CC201
Type: real
Default: -9.95191300E+000
Description: CC201
_CC202
Type: real
Default: 8.73121100E-001
Description: CC202
_CC203
Type: real
Default: 2.21089100E+001
Description: CC203
_CC210
Type: real
Default: 8.82263300E+000
Description: CC210
_CC211
Type: real
Default: 2.49994900E+001
Description: CC211
_CC212
Type: real
Default: 2.50000000E+001
Description: CC212
_CC300
Type: real
Default: 6.85169300E-001
Description: CC300
_CC301
Type: real
Default: -7.40694800E-002
Description: CC301
_CC302
Type: real
Default: -6.78800000E-001
Description: CC302
MGGA_X_MN15_L
Minnesota MN15-L exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CC000
Type: real
Default: 6.70864162E-001
Description: CC000
_CC001
Type: real
Default: -8.22003903E-001
Description: CC001
_CC002
Type: real
Default: -1.02240705E+000
Description: CC002
_CC003
Type: real
Default: 1.68946099E+000
Description: CC003
_CC004
Type: real
Default: -5.62032000E-003
Description: CC004
_CC005
Type: real
Default: -1.10293849E-001
Description: CC005
_CC010
Type: real
Default: 9.72245178E-001
Description: CC010
_CC011
Type: real
Default: -6.69764199E+000
Description: CC011
_CC012
Type: real
Default: -4.32281450E+000
Description: CC012
_CC013
Type: real
Default: -6.78664138E+000
Description: CC013
_CC014
Type: real
Default: -5.68746146E+000
Description: CC014
_CC020
Type: real
Default: 9.41964382E+000
Description: CC020
_CC021
Type: real
Default: 1.18393941E+001
Description: CC021
_CC022
Type: real
Default: 5.08695131E+000
Description: CC022
_CC023
Type: real
Default: 4.30236995E+000
Description: CC023
_CC030
Type: real
Default: -8.07344065E+000
Description: CC030
_CC031
Type: real
Default: 2.42998898E+000
Description: CC031
_CC032
Type: real
Default: 1.10948570E+001
Description: CC032
_CC100
Type: real
Default: 1.24733391E+000
Description: CC100
_CC101
Type: real
Default: 3.70048529E+000
Description: CC101
_CC102
Type: real
Default: 8.67791614E-001
Description: CC102
_CC103
Type: real
Default: -5.91190518E-001
Description: CC103
_CC104
Type: real
Default: -2.95305435E-001
Description: CC104
_CC110
Type: real
Default: -5.82575915E+000
Description: CC110
_CC111
Type: real
Default: 2.53753220E+000
Description: CC111
_CC112
Type: real
Default: 3.14339093E+000
Description: CC112
_CC113
Type: real
Default: 2.93912633E+000
Description: CC113
_CC120
Type: real
Default: 5.99342114E-001
Description: CC120
_CC121
Type: real
Default: 2.24170274E+000
Description: CC121
_CC122
Type: real
Default: 2.03571384E+000
Description: CC122
_CC200
Type: real
Default: -1.52534404E+000
Description: CC200
_CC201
Type: real
Default: -2.32587569E+000
Description: CC201
_CC202
Type: real
Default: 1.14194066E+000
Description: CC202
_CC203
Type: real
Default: -1.56316503E+000
Description: CC203
_CC210
Type: real
Default: 7.88203287E+000
Description: CC210
_CC211
Type: real
Default: 1.19340068E+001
Description: CC211
_CC212
Type: real
Default: 9.85292830E+000
Description: CC212
_CC300
Type: real
Default: 5.84030245E-001
Description: CC300
_CC301
Type: real
Default: -7.20941131E-001
Description: CC301
_CC302
Type: real
Default: -2.83603708E+000
Description: CC302
MGGA_X_MODTPSS
Modified Tao, Perdew, Staroverov & Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E-001
Description: b
_BLOC_A
Type: real
Default: 2.00000000E+000
Description: BLOC_a
_BLOC_B
Type: real
Default: 0.00000000E+000
Description: BLOC_b
_C
Type: real
Default: 1.38496000E+000
Description: c
_E
Type: real
Default: 1.37000000E+000
Description: e
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.52000000E-001
Description: Coefficient of the 2nd order expansion
MGGA_X_MS0
MS exchange of Sun, Xiao, and Ruzsinszky
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 2.87710000E-001
Description: c parameter
_KAPPA
Type: real
Default: 2.90000000E-001
Description: kappa parameter
MGGA_X_MS1
MS1 exchange of Sun, et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 1.81500000E-001
Description: c parameter
_KAPPA
Type: real
Default: 4.04000000E-001
Description: kappa parameter
MGGA_X_MS2
MS2 exchange of Sun, et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E+000
Description: exponent b
_C
Type: real
Default: 1.46010000E-001
Description: c parameter
_KAPPA
Type: real
Default: 5.04000000E-001
Description: kappa parameter
MGGA_X_MS2B
MS2beta exchange of Furness and Sun
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_MS2_REV
MS2 exchange of Sun, et al with revised value for c
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E+000
Description: exponent b
_C
Type: real
Default: 1.46070000E-001
Description: c parameter
_KAPPA
Type: real
Default: 5.04000000E-001
Description: kappa parameter
MGGA_X_MSB86BL
MS-B86bl, a B86b-like meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 8.80916100E-002
Description: c parameter
_ETA
Type: real
Default: 0.00000000E+000
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_MSCAN
Modified SCAN (mSCAN) exchange of Desmarais, Erba, Vignale, and Pittalis
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_MSPBEL
MS-PBEl, a PBE-like meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 1.03619900E-001
Description: c parameter
_ETA
Type: real
Default: 0.00000000E+000
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_MSRPBEL
MS-RPBEl, a RPBE-like meta-GGA exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 7.67086000E-002
Description: c parameter
_ETA
Type: real
Default: 0.00000000E+000
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_MTASK
modified TASK exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ANU0
Type: real
Default: 9.24374000E-001
Description: Coefficient 0 of the Chebyshev expansion for h_x^1
_ANU1
Type: real
Default: -9.27684700E-002
Description: Coefficient 1 of the Chebyshev expansion for h_x^1
_ANU2
Type: real
Default: -1.71430000E-002
Description: Coefficient 2 of the Chebyshev expansion for h_x^1
_BNU0
Type: real
Default: -6.39572000E-001
Description: Coefficient 0 of the Chebyshev expansion for fx(a)
_BNU1
Type: real
Default: -2.08748800E+000
Description: Coefficient 1 of the Chebyshev expansion for fx(a)
_BNU2
Type: real
Default: -6.25000000E-001
Description: Coefficient 2 of the Chebyshev expansion for fx(a)
_BNU3
Type: real
Default: -1.62512000E-001
Description: Coefficient 3 of the Chebyshev expansion for fx(a)
_BNU4
Type: real
Default: 1.45720000E-002
Description: Coefficient 4 of the Chebyshev expansion for fx(a)
_C
Type: real
Default: 4.94790000E+000
Description: Value of the constant in the exponent of g_x
_D
Type: real
Default: 1.00000000E+001
Description: Value of the exponent of g_x(s^2)^c
_H0X
Type: real
Default: 1.29000000E+000
Description: Value of h_x^0
MGGA_X_MVS
MVS exchange of Sun, Perdew, and Ruzsinszky
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 2.33000000E-002
Description: b parameter
_C1
Type: real
Default: 7.43800000E-001
Description: c1 parameter
_E1
Type: real
Default: -1.66650000E+000
Description: e1 parameter
_K0
Type: real
Default: 1.74000000E-001
Description: k0 parameter
MGGA_X_PBE_GX
PBE-GX functional of Loos
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_PKZB
Perdew, Kurth, Zupan, and Blaha
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_R2SCAN
Re-regularized SCAN exchange by Furness et al
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_DP2
Type: real
Default: 3.61000000E-001
Description: dp2 parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_R2SCAN01
Re-regularized SCAN exchange by Furness et al with larger value for eta
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_DP2
Type: real
Default: 3.61000000E-001
Description: dp2 parameter
_ETA
Type: real
Default: 1.00000000E-002
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: a parameter
_B
Type: real
Default: 2.58304000E-001
Description: b parameter
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_DP2
Type: real
Default: 3.61000000E-001
Description: dp2 parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_R4SCAN
r\(^{4}\)SCAN, a functional that satisfies the same exact constraints that SCAN does
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_DA4
Type: real
Default: 1.78000000E-001
Description: da4 parameter
_DP2
Type: real
Default: 3.61000000E-001
Description: dp2 parameter
_DP4
Type: real
Default: 8.02000000E-001
Description: dp4 parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_REGTM
Regularized Tao and Mo exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_REGTPSS
Regularized TPSS
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_REVM06_L
Minnesota revM06-L exchange functional
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A0
Type: real
Default: 1.42322725E+000
Description: _a0 parameter
_A1
Type: real
Default: 4.71820438E-001
Description: _a1 parameter
_A10
Type: real
Default: 2.05394172E+000
Description: _a10 parameter
_A11
Type: real
Default: -3.65360310E-002
Description: _a11 parameter
_A2
Type: real
Default: -1.67555701E-001
Description: _a2 parameter
_A3
Type: real
Default: -2.50154262E-001
Description: _a3 parameter
_A4
Type: real
Default: 6.24875880E-002
Description: _a4 parameter
_A5
Type: real
Default: 7.33501240E-001
Description: _a5 parameter
_A6
Type: real
Default: -2.35973678E+000
Description: _a6 parameter
_A7
Type: real
Default: -1.43659437E+000
Description: _a7 parameter
_A8
Type: real
Default: 4.44643793E-001
Description: _a8 parameter
_A9
Type: real
Default: 1.52992505E+000
Description: _a9 parameter
_D0
Type: real
Default: -4.23227252E-001
Description: _d0 parameter
_D1
Type: real
Default: 0.00000000E+000
Description: _d1 parameter
_D2
Type: real
Default: 3.72423400E-003
Description: _d2 parameter
_D3
Type: real
Default: 0.00000000E+000
Description: _d3 parameter
_D4
Type: real
Default: 0.00000000E+000
Description: _d4 parameter
_D5
Type: real
Default: 0.00000000E+000
Description: _d5 parameter
MGGA_X_REVSCAN
revised SCAN
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.07000000E-001
Description: c1 parameter
_C2
Type: real
Default: 7.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.37000000E+000
Description: d parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_REVSCANL
Deorbitalized revised SCAN (revSCAN-L) exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: pc07 a
_B
Type: real
Default: 2.58304000E-001
Description: pc07 b
_C1
Type: real
Default: 6.07000000E-001
Description: scan c1
_C2
Type: real
Default: 7.00000000E-001
Description: scan c2
_D
Type: real
Default: 1.37000000E+000
Description: scan d
_K1
Type: real
Default: 6.50000000E-002
Description: scan k1
MGGA_X_REVTM
revised Tao and Mo 2016 exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_REVTPSS
revised Tao, Perdew, Staroverov & Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E-001
Description: b
_BLOC_A
Type: real
Default: 3.00000000E+000
Description: BLOC_a
_BLOC_B
Type: real
Default: 0.00000000E+000
Description: BLOC_b
_C
Type: real
Default: 2.35203946E+000
Description: c
_E
Type: real
Default: 2.16769874E+000
Description: e
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 1.40000000E-001
Description: Coefficient of the 2nd order expansion
MGGA_X_RLDA
Reparametrized local-density approximation
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_PREFACTOR
Type: real
Default: 1.00000000E+000
Description: Prefactor that multiplies functional
MGGA_X_RMSB86BL
regularized MS-B86bl
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 8.80916100E-002
Description: c parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_RMSPBEL
regularized MS-PBEl
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 1.03619900E-001
Description: c parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_RMSRPBEL
regularized MS-RPBEl
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 1.00000000E+000
Description: exponent b
_C
Type: real
Default: 7.67086000E-002
Description: c parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_KAPPA
Type: real
Default: 8.04000000E-001
Description: kappa parameter
MGGA_X_RPP09
Rasanen, Pittalis & Proetto 09
C
Type: real
Default: 1.00000000E+000
Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 1.00000000E+000
Description: alpha = 0 for BJ06 and 1 for RPP
MGGA_X_RPPSCAN
r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_ETA
Type: real
Default: 1.00000000E-003
Description: eta parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_RSCAN
Regularized SCAN exchange by Bartok and Yates
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHAR
Type: real
Default: 1.00000000E-003
Description: alphar parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
_TAUR
Type: real
Default: 1.00000000E-004
Description: taur parameter
MGGA_X_RTPSS
TPSS for surface adsorption
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E-001
Description: b
_C
Type: real
Default: 1.59096000E+000
Description: c
_E
Type: real
Default: 1.53700000E+000
Description: e
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19510000E-001
Description: Coefficient of the 2nd order expansion
MGGA_X_SA_TPSS
TPSS with correct surface asymptotics
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_SCAN
SCAN exchange of Sun, Ruzsinszky, and Perdew
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_C1
Type: real
Default: 6.67000000E-001
Description: c1 parameter
_C2
Type: real
Default: 8.00000000E-001
Description: c2 parameter
_D
Type: real
Default: 1.24000000E+000
Description: d parameter
_K1
Type: real
Default: 6.50000000E-002
Description: k1 parameter
MGGA_X_SCANL
Deorbitalized SCAN (SCAN-L) exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_A
Type: real
Default: 1.78472000E+000
Description: pc07 a
_B
Type: real
Default: 2.58304000E-001
Description: pc07 b
_C1
Type: real
Default: 6.67000000E-001
Description: scan c1
_C2
Type: real
Default: 8.00000000E-001
Description: scan c2
_D
Type: real
Default: 1.24000000E+000
Description: scan d
_K1
Type: real
Default: 6.50000000E-002
Description: scan k1
MGGA_X_SREGTM_V1
Simplified regularized Tao-Mo exchange (v1)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_SREGTM_V2
Simplified regularized Tao-Mo exchange (v2)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_SREGTM_V3
Simplified regularized Tao-Mo exchange (v3)
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_TASK
TASK exchange of Aschebrock and Kuemmel
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ANU0
Type: real
Default: 9.38719000E-001
Description: Coefficient 0 of the Chebyshev expansion for h_x^1
_ANU1
Type: real
Default: -7.63710000E-002
Description: Coefficient 1 of the Chebyshev expansion for h_x^1
_ANU2
Type: real
Default: -1.50899000E-002
Description: Coefficient 2 of the Chebyshev expansion for h_x^1
_BNU0
Type: real
Default: -6.28591000E-001
Description: Coefficient 0 of the Chebyshev expansion for fx(a)
_BNU1
Type: real
Default: -2.10315000E+000
Description: Coefficient 1 of the Chebyshev expansion for fx(a)
_BNU2
Type: real
Default: -5.00000000E-001
Description: Coefficient 2 of the Chebyshev expansion for fx(a)
_BNU3
Type: real
Default: 1.03153000E-001
Description: Coefficient 3 of the Chebyshev expansion for fx(a)
_BNU4
Type: real
Default: 1.28591000E-001
Description: Coefficient 4 of the Chebyshev expansion for fx(a)
_C
Type: real
Default: 4.94790000E+000
Description: Value of the constant in the exponent of g_x
_D
Type: real
Default: 1.00000000E+001
Description: Value of the exponent of g_x(s^2)^c
_H0X
Type: real
Default: 1.17400000E+000
Description: Value of h_x^0
MGGA_X_TAU_HCTH
tau-HCTH from Boese and Handy
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_CXL0
Type: real
Default: 1.10734000E+000
Description: Local exchange, u^0 coefficient
_CXL1
Type: real
Default: -1.05340000E+000
Description: Local exchange, u^1 coefficient
_CXL2
Type: real
Default: 6.34910000E+000
Description: Local exchange, u^2 coefficient
_CXL3
Type: real
Default: -2.55310000E+000
Description: Local exchange, u^3 coefficient
_CXNL0
Type: real
Default: 1.10000000E-003
Description: Non-local exchange, u^0 coefficient
_CXNL1
Type: real
Default: -3.04100000E-001
Description: Non-local exchange, u^1 coefficient
_CXNL2
Type: real
Default: 6.95430000E+000
Description: Non-local exchange, u^2 coefficient
_CXNL3
Type: real
Default: -7.23500000E-001
Description: Non-local exchange, u^3 coefficient
MGGA_X_TB09
Tran & Blaha 09
C
Type: real
Default: 1.00000000E+000
Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_ALPHA
Type: real
Default: 0.00000000E+000
Description: alpha = 0 for BJ06 and 1 for RPP
MGGA_X_TH
Tsuneda and Hirao
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_TLDA
LDA-type exchange with tau-dependent potential
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_LTAFRAC
Type: real
Default: 2.50000000E-001
Description: Fraction of LTA density
MGGA_X_TM
Tao and Mo 2016 exchange
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_TPSS
Tao, Perdew, Staroverov & Scuseria
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
_B
Type: real
Default: 4.00000000E-001
Description: b
_BLOC_A
Type: real
Default: 2.00000000E+000
Description: BLOC_a
_BLOC_B
Type: real
Default: 0.00000000E+000
Description: BLOC_b
_C
Type: real
Default: 1.59096000E+000
Description: c
_E
Type: real
Default: 1.53700000E+000
Description: e
_KAPPA
Type: real
Default: 8.04000000E-001
Description: Asymptotic value of the enhancement function
_MU
Type: real
Default: 2.19510000E-001
Description: Coefficient of the 2nd order expansion
MGGA_X_VCML
Exchange part of VCML-rVV10 by Trepte and Voss
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
MGGA_X_VT84
meta-GGA version of VT{8,4} GGA
SCALE
Type: real
Default: 1.00000000E+000
Description: Scales this functional
OPTX
Uses the OPTX functional
A1
Type: real
Default: 1.05151000E+000
Description: OPTX a1 coefficient
A2
Type: real
Default: 1.43169000E+000
Description: OPTX a2 coefficient
GAMMA
Type: real
Default: 6.00000000E-003
Description: OPTX gamma coefficient
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
P86C
Uses the P86C functional
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
PADE
Uses the PADE functional
PBE
Uses the PBE functional
PARAMETRIZATION
Type: enum
Default: ORIG
Description: switches between the different parametrizations of the functional. Note: Beta parameters used have only 5 significant digits, as published. For higher precision and program comparison use the LIBXC library.
Valid values:
ORIGoriginal PBEREVPBErevised PBE (revPBE)PBESOLPBE for solids and surfaces (PBEsol)
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
PBE_HOLE_T_C_LR
PBE exchange hole model in trucanted coulomb potential
CUTOFF_RADIUS
Type: real
Default: 5.29177209E-001 [angstrom]
Description: Defines cutoff for lower integration boundary
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
PW92
Uses the PerdewWang correlation functional.
PARAMETRIZATION
Type: enum
Default: ORIGINAL
Usage: PARAMETRIZATION DMC
Description: Which one of parametrizations should be used
Valid values:
ORIGINALDMCVMC
SCALE
Type: real
Default: 1.00000000E+000
Description: Scaling of the energy functional
PZ81
Uses the PZ functional.
PARAMETRIZATION
Type: enum
Default: ORIGINAL
Usage: PARAMETRIZATION DMC
Description: Which one of parametrizations should be used
Valid values:
ORIGINALDMCVMC
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
TF
Uses the TF functional
TFW
Uses the TFW functional
TPSS
Uses the TPSS functional. Note, that there is no LSD version available. In such cases, use the LIBXC version instead.
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
VWN
Uses the VWN functional
FUNCTIONAL_TYPE
Type: enum
Default: VWN5
Usage: FUNCTIONAL_TYPE VWN5
Description: Which version of the VWN functional should be used
Valid values:
VWN5This is the recommended (correct) version of the VWN functionalVWN3This version is the default in Gaussian, but not recommended. Notice that it is also employed in Gaussian’s default version of B3LYP
SCALE_C
Type: real
Default: 1.00000000E+000
Description: scales the correlation part of the functional
XALPHA
Uses the XALPHA (SLATER) functional.
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
XA
Type: real
Default: 6.66666667E-001
Usage: XA 0.7
Description: Value of the xa parameter (this does not change the exponent, just the mixing)
XGGA
Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).
FUNCTIONAL
Type: enum
Default: BECKE88X
Usage: FUNCTIONAL PW86X
Description: Which one of the XGGA functionals should be used
Valid values:
BECKE88XPW86XPW91XPBEXREV_PBEXOPTXEV93
XWPBE
Uses the short range PBE functional
OMEGA
Type: real
Default: 1.00000000E+000
Description: screening parameter
SCALE_X
Type: real
Default: 1.00000000E+000
Description: scales the exchange part of the functional
SCALE_X0
Type: real
Default: 0.00000000E+000
Description: scales the exchange part of the original hole PBE-functional