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 BLYPDescription: 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.
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+000Description: scales the exchange part of the functional
BECKE88_LR
Uses the Becke 88 longrange exchange functional
- OMEGA
Type: real
Default: 1.00000000E+000Description: Potential parameter in erf(omega*r)/r
- SCALE_X
Type: real
Default: 1.00000000E+000Description: 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+000Description: Defines the parameter of the adiabatic curve
- OMEGA
Type: real
Default: 1.00000000E+000Description: Potential parameter in erf(omega*r)/r
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
BECKE97
Uses the Becke 97 exchange correlation functional
- PARAMETRIZATION
Type: enum
Default: ORIGDescription: switches between the B97 and Grimme parametrization
Valid values:
ORIGB97GRIMMEB97_GRIMMEWB97X-VB97-3C
- SCALE_C
Type: real
Default: 1.00000000E+000Description: scales the correlation part of the functional
- SCALE_X
Type: real
Default: -1.00000000E+000Description: 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 2.0Description: 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 0.8Description: Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
BEEF
Uses the BEEFvdW exchange functional
- SCALE_X
Type: real
Default: 1.00000000E+000Description: 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 512Description: Batch size for GauXC evaluation
- DEVICE_RUNTIME_FILL_FRACTION
Type: real
Default: 1.00000000E-001
Usage: DEVICE_RUNTIME_FILL_FRACTION 0.1Description: 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: PBEDescription: 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 fineDescription: 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 hostDescription: 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 hostDescription: Execution space for load balancer in GauXC
Valid values:
HOSTRun on host (default)DEVICERun on device
- LWD_KERNEL
Type: string
Default: DEFAULT
Usage: LWD_KERNEL DEFAULTDescription: Local work driver kernel used by the GauXC integrator. DEFAULT uses GauXC’s default for the selected execution space. 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 SKALADescription: 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 in the molecular GauXC Skala path; use the CP2K-native SKALA grid path for NLCC calculations.
- MODEL_ATOM_CHUNK_SIZE
Type: integer
Default: -1
Usage: MODEL_ATOM_CHUNK_SIZE 3Description: 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 AUTODescription: 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 TDescription: 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 TDescription: 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-4Description: Dimensionless finite-difference step for MOLECULAR_VIRIAL_DEBUG.
- NATIVE_GRID
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID TDescription: Experimental CP2K-native GPW 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 can use KIND%GPW_TYPE regular-grid features or the GAPW one-center XC correction; GAPW all-electron uses the all-electron regular-grid density. 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; the CPU TorchScript path may require preloading libtorch_cpu.so before OpenBLAS, whereas CUDA k-point runs should not preload CPU-only Torch libraries. MPI runs collect a global atom-partitioned feature block by default; NATIVE_GRID_ATOM_CHUNKS can split the Torch evaluation by atom block. PAW/one-center GAPW+GTH/ECP and METHOD GAPW_XC use CP2K’s GAPW hard/soft one-center XC correction with a selectable NATIVE_GRID_GAPW_DENSITY_PARTITION. ROKS, ADMM, and non-k-point multiple-image calculations are not implemented.
- NATIVE_GRID_ATOM_CHUNKS
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_ATOM_CHUNKS TDescription: 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. Analytical force and stress runs use the full differentiable tensor graph instead of routed atom chunks.
- NATIVE_GRID_ATOM_CHUNK_MAX_ROWS
Type: integer
Default: -1
Usage: NATIVE_GRID_ATOM_CHUNK_MAX_ROWS 250000Description: 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 to reduce peak CUDA memory use; zero disables subchunking; -1 selects an automatic CUDA-oriented row cap.
- NATIVE_GRID_ATOM_CHUNK_ROUTING
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_ATOM_CHUNK_ROUTING TDescription: 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 SMOOTHDescription: Atom partition used to build the experimental CP2K-native SKALA regular-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. Analytical atom forces and stress use the differentiable SMOOTH partition internally because the corresponding partition-weight derivatives enter 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 -1Description: 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 TDescription: Print diagnostic integrals of the CP2K-native SKALA GPW feature block, including electron count, spin moment, and summed grid weights.
- NATIVE_GRID_GAPW_DENSITY_PARTITION
Type: enum
Default: HARD_MINUS_SOFT
Usage: NATIVE_GRID_GAPW_DENSITY_PARTITION HARD_MINUS_SOFTDescription: Hard/soft one-center density contribution used by METHOD GAPW and METHOD GAPW_XC in Skala atomic-grid corrections. HARD_MINUS_SOFT evaluates the SKALA model on hard and soft atomic densities separately and adds the GAPW hard-minus-soft correction; this is the default because it follows CP2K’s GAPW XC expression. 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_USE_CUDA
Type: logical
Default: F
Lone keyword: T
Usage: NATIVE_GRID_USE_CUDA TDescription: 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/outputDescription: 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 TDescription: 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 robustDescription: Pruning scheme for GauXC. Skala defaults to UNPRUNED unless this keyword is set explicitly.
Valid values:
ROBUSTRobust pruning (default)TREUTLERTreutler pruningUNPRUNEDUnpruned grid
- RADIAL_QUADRATURE
Type: enum
Default: MURAKNOWLES
Usage: RADIAL_QUADRATURE muraknowlesDescription: 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 AUTODescription: 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+000Description: Scales this functional
GGA_C_ACGGAP
acGGA+, asymptotically corrected GGA correlation+
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_AM05
Armiento & Mattsson 05
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 2.80400000E+000Description: alpha
- _GAMMA
Type: real
Default: 8.09800000E-001Description: gamma
GGA_C_APBE
mu fixed from the semiclassical neutral atom
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 7.90305232E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 2.50000000E+000Description: 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+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 5.00000000E-001Description: Scaling for t, used in the BKL functionals
GGA_C_BMK
Boese-Martin correlation for kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.22334000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -3.46310000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 1.00731000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -1.11974000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: -2.19098000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.38939000E+001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -4.43303000E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 2.25982000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
GGA_C_CCDF
ccDF: coupled-cluster motivated density functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: -4.68000000E-002Description: c1 parameter
- _C2
Type: real
Default: 2.30000000E-002Description: c2 parameter
- _C3
Type: real
Default: 5.44000000E-001Description: c3 parameter
- _C4
Type: real
Default: 2.34010000E+001Description: c4 parameter
- _C5
Type: real
Default: 4.79000000E-001Description: c5 parameter
GGA_C_CHACHIYO
Chachiyo simple GGA correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AF
Type: real
Default: -7.77267500E-003Description: af parameter
- _AP
Type: real
Default: -1.55453500E-002Description: ap parameter
- _BF
Type: real
Default: 2.74203609E+001Description: bf parameter
- _BP
Type: real
Default: 2.04562557E+001Description: bp parameter
- _CF
Type: real
Default: 2.74203609E+001Description: cf parameter
- _CP
Type: real
Default: 2.04562557E+001Description: cp parameter
- _H
Type: real
Default: 6.67263200E-002Description: h parameter
GGA_C_CS1
A dynamical correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_FT97
Filatov & Thiel correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_GAM
Minnesota GAM correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 8.60548000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -2.94135000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 1.54176000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -5.99825000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -2.34119000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.31765000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 5.75592000E-001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -3.43391000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -5.77281000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 9.52448000E+000Description: u^4 coefficient for same-spin correlation
GGA_C_GAPC
GapC
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_GAPLOC
Gaploc
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_HCTH_A
HCTH-A
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_HYB_TAU_HCTH
correlation part of hyb-tau-hcth
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 8.04900000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.83880000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.35470000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 3.91330000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.86000000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 3.97820000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -7.06940000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 3.47470000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
GGA_C_LM
Langreth & Mehl
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _F
Type: real
Default: 1.50000000E-001Description: f parameter
GGA_C_LYP
Lee, Yang & Parr
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.91800000E-002Description: Parameter a of LYP
- _B
Type: real
Default: 1.32000000E-001Description: Parameter b of LYP
- _C
Type: real
Default: 2.53300000E-001Description: Parameter c of LYP
- _D
Type: real
Default: 3.49000000E-001Description: Parameter d of LYP
GGA_C_LYPR
Short-range LYP by Ai, Fang, and Su
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.91800000E-002Description: Parameter a
- _B
Type: real
Default: 1.32000000E-001Description: Parameter b
- _C
Type: real
Default: 2.53300000E-001Description: Parameter c
- _D
Type: real
Default: 3.49000000E-001Description: Parameter d
- _M1
Type: real
Default: 1.52838428E-001Description: Parameter m1
- _M2
Type: real
Default: 8.73362445E-001Description: Parameter m2
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range-separation parameter
GGA_C_MGGAC
beta fitted to LC20 to be used with MGGAC
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 3.00000000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_N12
Minnesota N12 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.24511000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -2.52893000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 1.44407000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 1.96870000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -5.53170000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 3.07958000E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -5.64196000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 3.21250000E+001Description: u^4 coefficient for same-spin correlation
GGA_C_N12_SX
Minnesota N12-SX correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 8.33615000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.24128000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.06407000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -1.60471000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 2.51047000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.63373000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.05450000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -7.29853000E-001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 4.94024000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: -7.31760000E+000Description: u^4 coefficient for same-spin correlation
GGA_C_OPTC
Optimized correlation functional of Cohen and Handy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 1.10150000E+000Description: c1
- _C2
Type: real
Default: 6.62500000E-001Description: c2
GGA_C_OP_B88
one-parameter progressive functional (B88 version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_OP_G96
one-parameter progressive functional (G96 version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_OP_PBE
one-parameter progressive functional (PBE version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_OP_PW91
one-parameter progressive functional (PW91 version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_OP_XALPHA
one-parameter progressive functional (Xalpha version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_P86
Perdew 86
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 1.66700000E-003Description: linear parameter in eq 6
- _BB
Type: real
Default: 2.56800000E-003Description: constant in the numerator in eq 6
- _FTILDE
Type: real
Default: 1.91950000E-001Description: constant in eq 9
- _MALPHA
Type: real
Default: 2.32660000E-002Description: alpha in eq 6
- _MBETA
Type: real
Default: 7.38900000E-006Description: beta in eq 6
- _MDELTA
Type: real
Default: 4.72000000E-001Description: delta in eq 6
- _MGAMMA
Type: real
Default: 8.72300000E+000Description: gamma in eq 6
GGA_C_P86VWN
Perdew 86 based on VWN5 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 1.66700000E-003Description: linear parameter in eq 6
- _BB
Type: real
Default: 2.56800000E-003Description: constant in the numerator in eq 6
- _FTILDE
Type: real
Default: 1.91950000E-001Description: constant in eq 9
- _MALPHA
Type: real
Default: 2.32660000E-002Description: alpha in eq 6
- _MBETA
Type: real
Default: 7.38900000E-006Description: beta in eq 6
- _MDELTA
Type: real
Default: 4.72000000E-001Description: delta in eq 6
- _MGAMMA
Type: real
Default: 8.72300000E+000Description: 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+000Description: Scales this functional
- _AA
Type: real
Default: 1.66700000E-003Description: linear parameter in eq 6
- _BB
Type: real
Default: 2.56800000E-003Description: constant in the numerator in eq 6
- _FTILDE
Type: real
Default: 1.91995662E-001Description: constant in eq 9
- _MALPHA
Type: real
Default: 2.32660000E-002Description: alpha in eq 6
- _MBETA
Type: real
Default: 7.38900000E-006Description: beta in eq 6
- _MDELTA
Type: real
Default: 4.72000000E-001Description: delta in eq 6
- _MGAMMA
Type: real
Default: 8.72300000E+000Description: gamma in eq 6
GGA_C_P86_FT
Perdew 86 with more accurate value for ftilde
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 1.66700000E-003Description: linear parameter in eq 6
- _BB
Type: real
Default: 2.56800000E-003Description: constant in the numerator in eq 6
- _FTILDE
Type: real
Default: 1.91995662E-001Description: constant in eq 9
- _MALPHA
Type: real
Default: 2.32660000E-002Description: alpha in eq 6
- _MBETA
Type: real
Default: 7.38900000E-006Description: beta in eq 6
- _MDELTA
Type: real
Default: 4.72000000E-001Description: delta in eq 6
- _MGAMMA
Type: real
Default: 8.72300000E+000Description: gamma in eq 6
GGA_C_PBE
Perdew, Burke & Ernzerhof
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_PBEFE
PBE for formation energies
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 4.30000000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_PBEINT
PBE for hybrid interfaces
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 5.20000000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_PBELOC
Semilocal dynamical correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_PBE_ERF_GWS
Short ranged PBE correlation (erfc)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A_C
Type: real
Default: 2.78000000E+000Description: exponent in beta expansion
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in PBE
- _OMEGA
Type: real
Default: 5.00000000E-001Description: range-separation screening parameter (AKA mu)
GGA_C_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameters from Gaussian
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67263212E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_JRGX
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 3.75263643E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 8.38400000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 4.60000000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
GGA_C_PW91
Perdew & Wang 91
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_Q2D
Chiodo et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_REGTPSS
regularized TPSS correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_REVTCA
Tognetti, Cortona, Adamo (revised)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_RGE2
Regularized PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 5.30000000E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_SCAN_E0
GGA component of SCAN
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_SG4
Semiclassical GGA at fourth order
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.00000000E-001Description: a0
- _A1
Type: real
Default: -4.62334000E+000Description: a1
- _A2
Type: real
Default: 8.00410000E+000Description: a2
- _A3
Type: real
Default: -1.30226000E+002Description: a3
- _A4
Type: real
Default: 3.82685000E+001Description: a4
- _A5
Type: real
Default: 6.95599000E+001Description: a5
- _B0
Type: real
Default: 5.00000000E-001Description: b0
- _B1
Type: real
Default: 3.62334000E+000Description: b1
- _B2
Type: real
Default: 9.36393000E+000Description: b2
- _B3
Type: real
Default: 3.45114000E+001Description: b3
- _B4
Type: real
Default: -1.85684000E+001Description: b4
- _B5
Type: real
Default: -1.65190000E-001Description: b5
GGA_C_SOGGA11_X
To be used with HYB_GGA_X_SOGGA11_X
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.00000000E-001Description: a0
- _A1
Type: real
Default: 7.82439000E+001Description: a1
- _A2
Type: real
Default: 2.57211000E+001Description: a2
- _A3
Type: real
Default: -1.38830000E+001Description: a3
- _A4
Type: real
Default: -9.87375000E+000Description: a4
- _A5
Type: real
Default: -1.41357000E+001Description: a5
- _B0
Type: real
Default: 5.00000000E-001Description: b0
- _B1
Type: real
Default: -7.92439000E+001Description: b1
- _B2
Type: real
Default: 1.63725000E+001Description: b2
- _B3
Type: real
Default: 2.08129000E+000Description: b3
- _B4
Type: real
Default: 7.50769000E+000Description: b4
- _B5
Type: real
Default: -1.01861000E+001Description: b5
GGA_C_SPBE
PBE correlation to be used with the SSB exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 0.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta constant
- _GAMMA
Type: real
Default: 3.10906909E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_TAU_HCTH
correlation part of tau-hcth
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 6.52620000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 6.36380000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.40800000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -3.37550000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 4.13850000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -9.08600000E-001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -5.49000000E-002Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 1.74800000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
GGA_C_TCA
Tognetti, Cortona, Adamo
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_TM_LYP
Thakkar and McCarthy reparametrization, also known as reLYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 3.93000000E-002Description: Parameter a of LYP
- _B
Type: real
Default: 2.10000000E-001Description: Parameter b of LYP
- _C
Type: real
Default: 4.10000000E-001Description: Parameter c of LYP
- _D
Type: real
Default: 1.50000000E-001Description: Parameter d of LYP
GGA_C_TM_PBE
Thakkar and McCarthy reparametrization
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: -5.27280000E-002Description: beta constant
- _GAMMA
Type: real
Default: -1.56000000E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_W94
Wilson 94 (Eq. 25)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_WI
Wilson & Ivanov
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -6.52000000E-002Description: a parameter
- _B
Type: real
Default: 7.00000000E-004Description: b parameter
- _C
Type: real
Default: 2.10000000E-001Description: c parameter
- _D
Type: real
Default: 1.00000000E-003Description: d parameter
- _K
Type: real
Default: 1.00000000E-003Description: k parameter
GGA_C_WI0
Wilson & Ivanov initial version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -4.40000000E-001Description: a parameter
- _B
Type: real
Default: 3.24070000E-003Description: b parameter
- _C
Type: real
Default: 7.80000000E+000Description: c parameter
- _D
Type: real
Default: 7.30000000E-003Description: d parameter
- _K
Type: real
Default: 3.11000000E-004Description: k parameter
GGA_C_WL
Wilson & Levy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_XPBE
Extended PBE by Xu & Goddard III
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: Multiplies the A t^2 term. Used in the SPBE functional
- _BETA
Type: real
Default: 8.98090000E-002Description: beta constant
- _GAMMA
Type: real
Default: 2.04335577E-002Description: (1 - ln(2))/Pi^2 in the PBE
- _TSCALE
Type: real
Default: 1.00000000E+000Description: Scaling for t, used in the BKL functionals
GGA_C_ZPBEINT
spin-dependent gradient correction to PBEint
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_ZPBESOL
spin-dependent gradient correction to PBEsol
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_ZVPBEINT
another spin-dependent correction to PBEint
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_ZVPBELOC
PBEloc variation with enhanced compatibility with exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_C_ZVPBESOL
another spin-dependent correction to PBEsol
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_APBE
mu fixed from the semiclassical neutral atom
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_APBEINT
interpolated version of APBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_BALTIN
TF-lambda-vW form by Baltin (l = 5/9)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 5.55555556E-001Description: Lambda
GGA_K_DK
DePristo and Kress
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: constant term in numerator
- _A1
Type: real
Default: 2.89491527E-003Description: coefficient for x^2 in numerator
- _A2
Type: real
Default: 1.32613122E-004Description: coefficient for x^4 in numerator
- _A3
Type: real
Default: -5.54039864E-007Description: coefficient for x^6 in numerator
- _A4
Type: real
Default: 2.29777723E-009Description: coefficient for x^8 in numerator
- _B0
Type: real
Default: 1.00000000E+000Description: constant term in denominator
- _B1
Type: real
Default: -1.52363962E-004Description: coefficient for x^2 in denominator
- _B2
Type: real
Default: 9.28407210E-005Description: coefficient for x^4 in denominator
- _B3
Type: real
Default: 8.39862070E-008Description: coefficient for x^6 in denominator
- _B4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in denominator
GGA_K_ERNZERHOF
Ernzerhof
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.35000000E+002Description: constant term in numerator
- _A1
Type: real
Default: 4.60748620E-001Description: coefficient for x^2 in numerator
- _A2
Type: real
Default: 1.35388578E-003Description: coefficient for x^4 in numerator
- _A3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in numerator
- _A4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in numerator
- _B0
Type: real
Default: 1.35000000E+002Description: constant term in denominator
- _B1
Type: real
Default: 4.93659235E-002Description: coefficient for x^2 in denominator
- _B2
Type: real
Default: 0.00000000E+000Description: coefficient for x^4 in denominator
- _B3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in denominator
- _B4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in denominator
GGA_K_EXP4
Intermediate form between PBE3 and PBE4
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_FR_B88
Fuentealba & Reyes (B88 version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_FR_PW86
Fuentealba & Reyes (PW86 version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_GDS08
Combined analytical theory with Monte Carlo sampling
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 8.60000000E-001Description: linear term
- _B
Type: real
Default: 2.24000000E-001Description: term proportional to the logarithm of the density
- _C
Type: real
Default: 0.00000000E+000Description: term proportional to the square of the logarithm of the density
- _GAMMA
Type: real
Default: 0.00000000E+000Description: TF-lambda-vW gamma coefficient
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW lambda coefficient
GGA_K_GE2
Second-order gradient expansion of the kinetic energy density
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 1.11111111E-001Description: Lambda
GGA_K_GHDS10
As GDS08 but for an electron gas with spin
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.02000000E+000Description: linear term
- _B
Type: real
Default: 1.63000000E-001Description: term proportional to the logarithm of the density
- _C
Type: real
Default: 0.00000000E+000Description: term proportional to the square of the logarithm of the density
- _GAMMA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW gamma coefficient
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW lambda coefficient
GGA_K_GHDS10R
Reparametrized GHDS10
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 6.14340000E-002Description: linear term
- _B
Type: real
Default: 6.13170000E-003Description: term proportional to the logarithm of the density
- _C
Type: real
Default: 0.00000000E+000Description: term proportional to the square of the logarithm of the density
- _GAMMA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW gamma coefficient
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW lambda coefficient
GGA_K_GOLDEN
TF-lambda-vW form by Golden (l = 13/45)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 2.88888889E-001Description: Lambda
GGA_K_GP85
gamma-TFvW form by Ghosh and Parr
- N
Type: real
Default: 1.00000000E+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_GR
gamma-TFvW form by Gazquez and Robles
- N
Type: real
Default: 1.00000000E+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_LC94
Lembarki & Chermette
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 9.39070000E-002Description: a parameter
- _ALPHA
Type: real
Default: 1.00000000E+002Description: alpha parameter
- _B
Type: real
Default: 7.63200000E+001Description: b parameter
- _C
Type: real
Default: 2.66080000E-001Description: c parameter
- _D
Type: real
Default: -8.09615000E-002Description: d parameter
- _EXPO
Type: real
Default: 4.00000000E+000Description: exponent
- _F
Type: real
Default: 5.77670000E-005Description: f parameter
GGA_K_LGAP
LGAP by Constantin et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.00000000E-001Description: kappa parameter
- _MU1
Type: real
Default: 1.63750000E-002Description: mu1 parameter
- _MU2
Type: real
Default: 2.31734070E-001Description: mu2 parameter
- _MU3
Type: real
Default: 3.65365165E-002Description: mu3 parameter
GGA_K_LGAP_GE
LGAP-GE by Constantin et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _MU1
Type: real
Default: 1.31000000E-002Description: mu1 parameter
- _MU2
Type: real
Default: 1.85280000E-001Description: mu2 parameter
- _MU3
Type: real
Default: 2.62000000E-002Description: mu3 parameter
GGA_K_LIEB
TF-lambda-vW form by Lieb (l = 0.185909191)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 1.85909191E-001Description: Lambda
GGA_K_LKT
Luo-Karasiev-Trickey GGA kinetic
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.30000000E+000Description: a
GGA_K_LLP
Lee, Lee & Parr
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_LUDENA
gamma-TFvW form by Ludena
- N
Type: real
Default: 1.00000000E+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_MEYER
Meyer, Wang, and Young
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_OL1
Ou-Yang and Levy v.1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_OL2
Ou-Yang and Levy v.2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_PBE2
Three parameter PBE-like expansion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 2.94200000E-001Description: a
- _C1
Type: real
Default: 2.03090000E+000Description: c1
- _C2
Type: real
Default: 0.00000000E+000Description: c2
- _C3
Type: real
Default: 0.00000000E+000Description: c3
GGA_K_PBE3
Three parameter PBE-like expansion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.13550000E+000Description: a
- _C1
Type: real
Default: -3.74250000E+000Description: c1
- _C2
Type: real
Default: 5.02580000E+001Description: c2
- _C3
Type: real
Default: 0.00000000E+000Description: c3
GGA_K_PBE4
Four parameter PBE-like expansion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.71070000E+000Description: a
- _C1
Type: real
Default: -7.23330000E+000Description: c1
- _C2
Type: real
Default: 6.16450000E+001Description: c2
- _C3
Type: real
Default: -9.36830000E+001Description: c3
GGA_K_PEARSON
Pearson 1992
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_PERDEW
Perdew
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: constant term in numerator
- _A1
Type: real
Default: 1.45458339E+000Description: coefficient for x^2 in numerator
- _A2
Type: real
Default: 4.43216173E-003Description: coefficient for x^4 in numerator
- _A3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in numerator
- _A4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in numerator
- _B0
Type: real
Default: 1.00000000E+000Description: constant term in denominator
- _B1
Type: real
Default: 1.45153587E+000Description: coefficient for x^2 in denominator
- _B2
Type: real
Default: 0.00000000E+000Description: coefficient for x^4 in denominator
- _B3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in denominator
- _B4
Type: real
Default: 0.00000000E+000Description: 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+000Description: Scales this functional
- _MU
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _C2
Type: real
Default: 7.68700000E-001Description: Coefficient for s^2
- _P
Type: real
Default: 1.50000000E+000Description: Exponent
GGA_K_REVAPBE
revised APBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_REVAPBEINT
interpolated version of revAPBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_TFVW
Thomas-Fermi plus von Weiszaecker correction
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: Lambda
GGA_K_TFVW_OPT
empirically optimized gamma-TFvW form
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 6.97000000E-001Description: Gamma
- _LAMBDA
Type: real
Default: 5.99000000E-001Description: Lambda
GGA_K_THAKKAR
Thakkar 1992
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_TKVLN
Trickey, Karasiev, and Vela
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.59600000E-002Description: linear term
- _B
Type: real
Default: 6.55450000E-003Description: term proportional to the logarithm of the density
- _C
Type: real
Default: 2.31310000E-004Description: term proportional to the square of the logarithm of the density
- _GAMMA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW gamma coefficient
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: TF-lambda-vW lambda coefficient
GGA_K_TW1
Tran and Wesolowski set 1 (Table II)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_TW2
Tran and Wesolowski set 2 (Table II)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_TW3
Tran and Wesolowski set 3 (Table II)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_TW4
Tran and Wesolowski set 4 (Table II)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_K_VJKS
Vitos, Johansson, Kollar, and Skriver
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: constant term in numerator
- _A1
Type: real
Default: 1.47176273E-002Description: coefficient for x^2 in numerator
- _A2
Type: real
Default: 0.00000000E+000Description: coefficient for x^4 in numerator
- _A3
Type: real
Default: -1.92041595E-007Description: coefficient for x^6 in numerator
- _A4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in numerator
- _B0
Type: real
Default: 1.00000000E+000Description: constant term in denominator
- _B1
Type: real
Default: 1.07140509E-002Description: coefficient for x^2 in denominator
- _B2
Type: real
Default: 1.16704954E-005Description: coefficient for x^4 in denominator
- _B3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in denominator
- _B4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in denominator
GGA_K_VSK
Vitos, Skriver, and Kollar
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: constant term in numerator
- _A1
Type: real
Default: 2.89491527E-003Description: coefficient for x^2 in numerator
- _A2
Type: real
Default: 0.00000000E+000Description: coefficient for x^4 in numerator
- _A3
Type: real
Default: 1.00849663E-007Description: coefficient for x^6 in numerator
- _A4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in numerator
- _B0
Type: real
Default: 1.00000000E+000Description: constant term in denominator
- _B1
Type: real
Default: -1.52363962E-004Description: coefficient for x^2 in denominator
- _B2
Type: real
Default: 3.67722064E-006Description: coefficient for x^4 in denominator
- _B3
Type: real
Default: 0.00000000E+000Description: coefficient for x^6 in denominator
- _B4
Type: real
Default: 0.00000000E+000Description: coefficient for x^8 in denominator
GGA_K_VT84F
VT84F by Karasiev et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.29650000E+000Description: alpha parameter
- _MU
Type: real
Default: 2.77800000E+000Description: mu parameter
GGA_K_VW
von Weiszaecker correction to Thomas-Fermi
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 0.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 1.00000000E+000Description: Lambda
GGA_K_YT65
TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: Gamma
- _LAMBDA
Type: real
Default: 2.00000000E-001Description: Lambda
GGA_XC_B97_3C
Becke 97-3c by Grimme et. al.
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 6.35047000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 5.53210300E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.53015750E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.43788000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.44442000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 1.63743600E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.07661600E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -4.69912000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 3.32244200E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
GGA_XC_B97_D
Becke 97-D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 6.90410000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 6.30270000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.49712000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.23400000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.56208000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 1.94293000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.08662000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -5.21270000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 3.25429000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
GGA_XC_B97_GGA1
Becke 97 GGA-1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 7.96100000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 5.70600000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.49820000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 4.88300000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.11700000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 2.32350000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.10680000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -8.76500000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 4.26390000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
GGA_XC_BEEFVDW
BEEF-vdW exchange-correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_DLB97
dispersionless-optimized B97
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -9.08688969E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.23683738E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 3.27806838E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.23030994E+001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 1.87758545E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -8.69005644E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 2.53490826E+000Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: -1.10285303E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 7.26712040E-001Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
GGA_XC_EDF1
EDF1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_HCTH_120
HCTH/120
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 5.14730000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 6.92982000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -2.47073000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 2.31098000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -1.13234000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 4.89508000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.60699000E-001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 4.32917000E-001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -1.99247000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 2.48531000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.09163000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -7.47215000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 5.07833000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -4.10746000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 1.17173000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_147
HCTH/147
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 5.42352000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 7.01464000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -2.83822000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 3.50329000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -2.04284000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.62576000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 1.71436000E-002Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -1.30636000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 1.05747000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 8.85429000E-001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.09025000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -7.99194000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 5.57212000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -5.86760000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 3.04544000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_407
HCTH/407
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 5.89076000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 4.42374000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.92218000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 4.25721000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -4.20052000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.18777000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.40292000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 5.61741000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -9.17923000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 6.24798000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.08184000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -5.18339000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 3.42562000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -2.62901000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 2.28855000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_407P
HCTH/407+
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 7.36040000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.02700000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.00750000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 2.06110000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -2.94180000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 8.03020000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.04790000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 4.98070000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -1.28900000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 9.64460000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.08018000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -4.11700000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 2.43680000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 1.38900000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: -1.35290000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_93
HCTH/93
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 7.29974000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.35287000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.15430000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 8.08564000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -4.47857000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.22601000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -3.38622000E-002Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -1.25170000E-002Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -8.02496000E-001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 1.55396000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.09320000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -7.44056000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 5.59920000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -6.78549000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 4.49357000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_P14
HCTH p=1/4
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 8.21827000E-002Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 4.56466000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.35529000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 1.33820000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -3.17493000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.82414000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 3.18843000E-002Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -1.78512000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 2.39795000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: -8.76909000E-001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.03161000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -3.60781000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 3.51994000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -4.95944000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 2.41165000E+000Description: u^4 coefficient for exchange
GGA_XC_HCTH_P76
HCTH p=7/6
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.92949000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -5.73335000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 5.08757000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -1.35475000E+002Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 1.01268000E+002Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: -3.92143000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.10098000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -9.14050000E-002Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -8.59723000E-001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 2.07184000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.16525000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -5.83033000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 2.51769000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 3.81278000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: -5.45906000E+000Description: u^4 coefficient for exchange
GGA_XC_HLE16
high local exchange 2016
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 2.94538000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 2.21187000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -9.61090000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 2.12860500E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -2.10026000E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.93885000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.20146000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 2.80870500E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -4.58961500E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 3.12399000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.35230000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -6.47923750E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 4.28202500E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -3.28626250E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 2.86068750E+000Description: u^4 coefficient for exchange
GGA_XC_KT1
Keal and Tozer, version 1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_KT2
Keal and Tozer, version 2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_KT3
Keal and Tozer, version 3
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_MOHLYP
Functional for organometallic chemistry
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_MOHLYP2
Functional for barrier heights
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_MPWLYP1W
mPWLYP1w
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_NCAP
NCAP exchange + P86 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_OBLYP_D
oBLYP-D functional of Goerigk and Grimme
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_OPBE_D
oPBE-D functional of Goerigk and Grimme
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_OPWLYP_D
oPWLYP-D functional of Goerigk and Grimme
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_PBE1W
PBE1W
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_PBELYP1W
PBELYP1W
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_TH1
Tozer and Handy v. 1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _W_0
Type: real
Default: -7.28255000E-001Description: w[0]
- _W_10
Type: real
Default: 4.61795000E-002Description: w[10]
- _W_11
Type: real
Default: -7.57191000E-003Description: w[11]
- _W_12
Type: real
Default: -2.42717000E-003Description: w[12]
- _W_13
Type: real
Default: 4.28140000E-002Description: w[13]
- _W_14
Type: real
Default: -7.44891000E-002Description: w[14]
- _W_15
Type: real
Default: 3.86577000E-002Description: w[15]
- _W_16
Type: real
Default: -3.52519000E-001Description: w[16]
- _W_17
Type: real
Default: 2.19805000E+000Description: w[17]
- _W_18
Type: real
Default: -3.72927000E+000Description: w[18]
- _W_19
Type: real
Default: 1.94441000E+000Description: w[19]
- _W_1
Type: real
Default: 3.31699000E-001Description: w[1]
- _W_20
Type: real
Default: 1.28877000E-001Description: w[20]
- _W_2
Type: real
Default: -1.02946000E+000Description: w[2]
- _W_3
Type: real
Default: 2.35703000E-001Description: w[3]
- _W_4
Type: real
Default: -8.76221000E-002Description: w[4]
- _W_5
Type: real
Default: 1.40854000E-001Description: w[5]
- _W_6
Type: real
Default: 3.36982000E-002Description: w[6]
- _W_7
Type: real
Default: -3.53615000E-002Description: w[7]
- _W_8
Type: real
Default: 4.97930000E-003Description: w[8]
- _W_9
Type: real
Default: -6.45900000E-002Description: w[9]
GGA_XC_TH2
Tozer and Handy v. 2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_TH3
Tozer and Handy v. 3
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_TH4
Tozer and Handy v. 4
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_XC_TH_FC
Tozer and Handy v. FC
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _W_0
Type: real
Default: -8.64448000E-001Description: w[0]
- _W_10
Type: real
Default: 5.56080000E-002Description: w[10]
- _W_11
Type: real
Default: -9.36227000E-003Description: w[11]
- _W_12
Type: real
Default: 0.00000000E+000Description: w[12]
- _W_13
Type: real
Default: 0.00000000E+000Description: w[13]
- _W_14
Type: real
Default: 0.00000000E+000Description: w[14]
- _W_15
Type: real
Default: 0.00000000E+000Description: w[15]
- _W_16
Type: real
Default: 0.00000000E+000Description: w[16]
- _W_17
Type: real
Default: 0.00000000E+000Description: w[17]
- _W_18
Type: real
Default: 0.00000000E+000Description: w[18]
- _W_19
Type: real
Default: 0.00000000E+000Description: w[19]
- _W_1
Type: real
Default: 5.65130000E-001Description: w[1]
- _W_20
Type: real
Default: 0.00000000E+000Description: w[20]
- _W_2
Type: real
Default: -1.27306000E+000Description: w[2]
- _W_3
Type: real
Default: 3.09681000E-001Description: w[3]
- _W_4
Type: real
Default: -2.87658000E-001Description: w[4]
- _W_5
Type: real
Default: 5.88767000E-001Description: w[5]
- _W_6
Type: real
Default: -2.52700000E-001Description: w[6]
- _W_7
Type: real
Default: 2.23563000E-002Description: w[7]
- _W_8
Type: real
Default: 1.40131000E-002Description: w[8]
- _W_9
Type: real
Default: -8.26608000E-002Description: w[9]
GGA_XC_TH_FCFO
Tozer and Handy v. FCFO
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _W_0
Type: real
Default: -8.64448000E-001Description: w[0]
- _W_10
Type: real
Default: 5.56080000E-002Description: w[10]
- _W_11
Type: real
Default: -9.36227000E-003Description: w[11]
- _W_12
Type: real
Default: -6.77146000E-003Description: w[12]
- _W_13
Type: real
Default: 5.15199000E-002Description: w[13]
- _W_14
Type: real
Default: -8.74213000E-002Description: w[14]
- _W_15
Type: real
Default: 4.23827000E-002Description: w[15]
- _W_16
Type: real
Default: 4.31940000E-001Description: w[16]
- _W_17
Type: real
Default: -6.91153000E-001Description: w[17]
- _W_18
Type: real
Default: -6.37866000E-001Description: w[18]
- _W_19
Type: real
Default: 1.07565000E+000Description: w[19]
- _W_1
Type: real
Default: 5.65130000E-001Description: w[1]
- _W_20
Type: real
Default: 0.00000000E+000Description: w[20]
- _W_2
Type: real
Default: -1.27306000E+000Description: w[2]
- _W_3
Type: real
Default: 3.09681000E-001Description: w[3]
- _W_4
Type: real
Default: -2.87658000E-001Description: w[4]
- _W_5
Type: real
Default: 5.88767000E-001Description: w[5]
- _W_6
Type: real
Default: -2.52700000E-001Description: w[6]
- _W_7
Type: real
Default: 2.23563000E-002Description: w[7]
- _W_8
Type: real
Default: 1.40131000E-002Description: w[8]
- _W_9
Type: real
Default: -8.26608000E-002Description: w[9]
GGA_XC_TH_FCO
Tozer and Handy v. FCO
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _W_0
Type: real
Default: -9.62998000E-001Description: w[0]
- _W_10
Type: real
Default: 3.83072000E-002Description: w[10]
- _W_11
Type: real
Default: -5.26905000E-003Description: w[11]
- _W_12
Type: real
Default: -3.81514000E-003Description: w[12]
- _W_13
Type: real
Default: 3.21541000E-002Description: w[13]
- _W_14
Type: real
Default: -5.68280000E-002Description: w[14]
- _W_15
Type: real
Default: 2.88585000E-002Description: w[15]
- _W_16
Type: real
Default: 3.68326000E-001Description: w[16]
- _W_17
Type: real
Default: -3.28799000E-001Description: w[17]
- _W_18
Type: real
Default: -1.22595000E+000Description: w[18]
- _W_19
Type: real
Default: 1.36412000E+000Description: w[19]
- _W_1
Type: real
Default: 8.60233000E-001Description: w[1]
- _W_20
Type: real
Default: 0.00000000E+000Description: w[20]
- _W_2
Type: real
Default: -1.54092000E+000Description: w[2]
- _W_3
Type: real
Default: 3.81602000E-001Description: w[3]
- _W_4
Type: real
Default: -2.10208000E-001Description: w[4]
- _W_5
Type: real
Default: 3.91496000E-001Description: w[5]
- _W_6
Type: real
Default: -1.07660000E-001Description: w[6]
- _W_7
Type: real
Default: -1.05324000E-002Description: w[7]
- _W_8
Type: real
Default: 8.37384000E-003Description: w[8]
- _W_9
Type: real
Default: -6.17859000E-002Description: w[9]
GGA_XC_VV10
Vydrov and Van Voorhis
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 5.90000000E+000Description: VV10 b parameter
- _C
Type: real
Default: 9.30000000E-003Description: VV10 C parameter
GGA_XC_XLYP
XLYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_2D_B86
Becke 86 in 2D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_2D_B86_MGC
Becke 86 with modified gradient correction for 2D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_2D_B88
Becke 88 in 2D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_2D_PBE
Perdew, Burke & Ernzerhof in 2D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_AIRY
Constantin et al based on the Airy gas
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A1
Type: real
Default: 4.11060000E-002Description: a1 parameter
- _A10
Type: real
Default: 3.47380400E+000Description: a10 parameter
- _A2
Type: real
Default: 2.62671200E+000Description: a2 parameter
- _A3
Type: real
Default: 9.20700000E-002Description: a3 parameter
- _A4
Type: real
Default: 6.57946000E-001Description: a4 parameter
- _A5
Type: real
Default: 1.33983631E+002Description: a5 parameter
- _A6
Type: real
Default: 3.21706300E+000Description: a6 parameter
- _A7
Type: real
Default: 1.36707378E+002Description: a7 parameter
- _A8
Type: real
Default: 3.22347600E+000Description: a8 parameter
- _A9
Type: real
Default: 2.67548400E+000Description: a9 parameter
GGA_X_AK13
Armiento & Kuemmel 2013
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B1
Type: real
Default: 1.74959016E+000Description: B1
- _B2
Type: real
Default: -1.62613337E+000Description: B2
GGA_X_AM05
Armiento & Mattsson 05
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 2.80400000E+000Description: alpha
- _C
Type: real
Default: 7.16800000E-001Description: c
GGA_X_APBE
mu fixed from the semiclassical neutral atom
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.60000000E-001Description: Coefficient of the 2nd order expansion
GGA_X_B86
Becke 86
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.86878069E-003Description: Small x limit
- _GAMMA
Type: real
Default: 4.00000000E-003Description: Parameter in the denominator
- _OMEGA
Type: real
Default: 1.00000000E+000Description: Exponent of denominator
GGA_X_B86_MGC
Becke 86 with modified gradient correction
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.02997989E-003Description: Small x limit
- _GAMMA
Type: real
Default: 7.00000000E-003Description: Parameter in the denominator
- _OMEGA
Type: real
Default: 8.00000000E-001Description: Exponent of denominator
GGA_X_B86_R
Revised Becke 86 with modified gradient correction
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.03151949E-003Description: Small x limit
- _GAMMA
Type: real
Default: 2.85566417E-003Description: Parameter in the denominator
- _OMEGA
Type: real
Default: 8.00000000E-001Description: Exponent of denominator
GGA_X_B88
Becke 88
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.20000000E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
- _BETA
Type: real
Default: 4.50000000E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
- _BETA
Type: real
Default: 5.10000000E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
GGA_X_BCGP
Burke, Cancio, Gould, and Pittalis
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.49000000E-001Description: Coefficient of the 2nd order expansion
GGA_X_BEEFVDW
BEEF-vdW exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E-002Description: alpha
- _BETA
Type: real
Default: 2.50000000E+000Description: beta
- _GAMMA
Type: real
Default: 9.80000000E-001Description: gamma
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa
- _MU1
Type: real
Default: 2.73028573E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E-002Description: alpha
- _BETA
Type: real
Default: 5.00000000E-001Description: beta
- _GAMMA
Type: real
Default: 9.60000000E-001Description: gamma
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa
- _MU1
Type: real
Default: 2.73028573E-001Description: mu1 = mu / kappa
GGA_X_BPCCAC
BPCCAC (GRAC for the energy)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_C09X
C09x to be used with the VdW of Rutgers-Chalmers
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_CAP
Correct Asymptotic Potential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHAOAX
Type: real
Default: -2.19514973E-001Description: alphaoAx
- _C
Type: real
Default: 5.24053395E-002Description: c
GGA_X_CHACHIYO
Chachiyo exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _BETA
Type: real
Default: 1.89038117E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 7.61598219E+000Description: 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+000Description: Scales this functional
- _BETA
Type: real
Default: 2.03151949E-003Description: Small x limit
- _GAMMA
Type: real
Default: 3.50261981E-003Description: Parameter in the denominator
- _OMEGA
Type: real
Default: 8.00000000E-001Description: Exponent of denominator
GGA_X_DK87_R1
dePristo & Kress 87 version R1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A1
Type: real
Default: 8.61504000E-001Description: a1 parameter
- _ALPHA
Type: real
Default: 1.00000000E+000Description: alpha parameter
- _B1
Type: real
Default: 4.42860000E-002Description: b1 parameter
GGA_X_DK87_R2
dePristo & Kress 87 version R2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A1
Type: real
Default: 8.61213000E-001Description: a1 parameter
- _ALPHA
Type: real
Default: 9.80000000E-001Description: alpha parameter
- _B1
Type: real
Default: 4.20760000E-002Description: b1 parameter
GGA_X_EB88
Non-empirical (excogitated) B88 functional of Becke and Elliott
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.96850263E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
- _A1
Type: real
Default: 2.78428000E+001Description: a1
- _A2
Type: real
Default: 1.17683000E+001Description: a2
- _A3
Type: real
Default: 0.00000000E+000Description: a3
- _B1
Type: real
Default: 2.75026000E+001Description: b1
- _B2
Type: real
Default: 5.77280000E+000Description: b2
- _B3
Type: real
Default: 0.00000000E+000Description: b3
GGA_X_EV93
Engel and Vosko
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A1
Type: real
Default: 1.64712700E+000Description: a1
- _A2
Type: real
Default: 9.80118000E-001Description: a2
- _A3
Type: real
Default: 1.73990000E-002Description: a3
- _B1
Type: real
Default: 1.52367100E+000Description: b1
- _B2
Type: real
Default: 3.67229000E-001Description: b2
- _B3
Type: real
Default: 1.12820000E-002Description: b3
GGA_X_FD_LB94
Functional derivative recovered from the stray LB94 potential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 5.00000000E-002Description: beta parameter
GGA_X_FD_REVLB94
Revised FD_LB94
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.00000000E-003Description: beta parameter
GGA_X_FT97_A
Filatov & Thiel 97 (version A)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA0
Type: real
Default: 2.93000000E-003Description: beta0
- _BETA1
Type: real
Default: 0.00000000E+000Description: beta1
- _BETA2
Type: real
Default: 0.00000000E+000Description: beta2
GGA_X_FT97_B
Filatov & Thiel 97 (version B)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA0
Type: real
Default: 2.91364400E-003Description: beta0
- _BETA1
Type: real
Default: 9.47416900E-004Description: beta1
- _BETA2
Type: real
Default: 6.25574632E+006Description: beta2
GGA_X_G96
Gill 96
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_GAM
Minnesota GAM exhange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CC00
Type: real
Default: 1.32730000E+000Description: _CC00
- _CC01
Type: real
Default: 8.86102000E-001Description: _CC01
- _CC02
Type: real
Default: -5.73833000E+000Description: _CC02
- _CC03
Type: real
Default: 8.60197000E+000Description: _CC03
- _CC10
Type: real
Default: -7.86018000E-001Description: _CC10
- _CC11
Type: real
Default: -4.78787000E+000Description: _CC11
- _CC12
Type: real
Default: 3.90989000E+000Description: _CC12
- _CC13
Type: real
Default: -2.11611000E+000Description: _CC13
- _CC20
Type: real
Default: 8.02575000E-001Description: _CC20
- _CC21
Type: real
Default: 1.44363000E+001Description: _CC21
- _CC22
Type: real
Default: 8.42735000E+000Description: _CC22
- _CC23
Type: real
Default: -6.21552000E+000Description: _CC23
- _CC30
Type: real
Default: -1.42331000E-001Description: _CC30
- _CC31
Type: real
Default: -1.34598000E+001Description: _CC31
- _CC32
Type: real
Default: 1.52355000E+000Description: _CC32
- _CC33
Type: real
Default: -1.00530000E+001Description: _CC33
GGA_X_GG99
Gilbert and Gill 1999
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_HCTH_A
HCTH-A
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.20000000E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _C0
Type: real
Default: 1.09878000E+000Description: LDA coefficient
- _C1
Type: real
Default: -2.51173000E+000Description: B88 coefficient
- _C2
Type: real
Default: 1.56233000E-002Description: dB88/dbeta coefficient
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
- _A0
Type: real
Default: 9.68615000E-003Description: a0
- _A1
Type: real
Default: -2.42498000E-002Description: a1
- _A2
Type: real
Default: 2.59009000E-002Description: a2
- _A3
Type: real
Default: -1.36606000E-002Description: a3
- _A4
Type: real
Default: 3.09606000E-003Description: a4
- _A5
Type: real
Default: -7.32583000E-005Description: a5
- _B0
Type: real
Default: -2.50356000E+000Description: b0
- _B1
Type: real
Default: 2.79656000E+000Description: b1
- _B2
Type: real
Default: -1.79401000E+000Description: b2
- _B3
Type: real
Default: 7.14888000E-001Description: b3
- _B4
Type: real
Default: -1.65924000E-001Description: b4
- _B5
Type: real
Default: 1.18379000E-002Description: b5
- _B6
Type: real
Default: 3.78060000E-003Description: b6
- _B7
Type: real
Default: -1.57905000E-004Description: b7
- _B8
Type: real
Default: 1.45323000E-006Description: b8
- _OMEGA
Type: real
Default: 1.10000000E-001Description: omega
GGA_X_HJS_B88_V2
HJS screened exchange B88 corrected version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.53933000E-002Description: a0
- _A1
Type: real
Default: -6.73075000E-002Description: a1
- _A2
Type: real
Default: 8.91476000E-002Description: a2
- _A3
Type: real
Default: -4.54168000E-002Description: a3
- _A4
Type: real
Default: -7.65813000E-003Description: a4
- _A5
Type: real
Default: 1.42506000E-002Description: a5
- _B0
Type: real
Default: -2.65060000E+000Description: b0
- _B1
Type: real
Default: 3.91108000E+000Description: b1
- _B2
Type: real
Default: -3.31509000E+000Description: b2
- _B3
Type: real
Default: 1.54485000E+000Description: b3
- _B4
Type: real
Default: -1.98386000E-001Description: b4
- _B5
Type: real
Default: -1.36112000E-001Description: b5
- _B6
Type: real
Default: 6.47862000E-002Description: b6
- _B7
Type: real
Default: 1.59586000E-002Description: b7
- _B8
Type: real
Default: -2.45066000E-004Description: b8
- _OMEGA
Type: real
Default: 1.10000000E-001Description: omega
GGA_X_HJS_B97X
HJS screened exchange B97x version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.73550000E-003Description: a0
- _A1
Type: real
Default: 4.32970000E-002Description: a1
- _A2
Type: real
Default: -6.69379000E-002Description: a2
- _A3
Type: real
Default: 6.99060000E-002Description: a3
- _A4
Type: real
Default: -4.74635000E-002Description: a4
- _A5
Type: real
Default: 1.53092000E-002Description: a5
- _B0
Type: real
Default: 1.58279000E+001Description: b0
- _B1
Type: real
Default: -2.68145000E+001Description: b1
- _B2
Type: real
Default: 1.78127000E+001Description: b2
- _B3
Type: real
Default: -5.98246000E+000Description: b3
- _B4
Type: real
Default: 1.25408000E+000Description: b4
- _B5
Type: real
Default: -2.70783000E-001Description: b5
- _B6
Type: real
Default: 9.19536000E-002Description: b6
- _B7
Type: real
Default: -1.40960000E-002Description: b7
- _B8
Type: real
Default: 4.54660000E-003Description: b8
- _OMEGA
Type: real
Default: 1.10000000E-001Description: omega
GGA_X_HJS_PBE
HJS screened exchange PBE version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.59941000E-002Description: a0
- _A1
Type: real
Default: 8.52995000E-002Description: a1
- _A2
Type: real
Default: -1.60368000E-001Description: a2
- _A3
Type: real
Default: 1.52645000E-001Description: a3
- _A4
Type: real
Default: -9.71263000E-002Description: a4
- _A5
Type: real
Default: 4.22061000E-002Description: a5
- _B0
Type: real
Default: 5.33319000E+000Description: b0
- _B1
Type: real
Default: -1.24780000E+001Description: b1
- _B2
Type: real
Default: 1.10988000E+001Description: b2
- _B3
Type: real
Default: -5.11013000E+000Description: b3
- _B4
Type: real
Default: 1.71468000E+000Description: b4
- _B5
Type: real
Default: -6.10380000E-001Description: b5
- _B6
Type: real
Default: 3.07555000E-001Description: b6
- _B7
Type: real
Default: -7.70547000E-002Description: b7
- _B8
Type: real
Default: 3.34840000E-002Description: b8
- _OMEGA
Type: real
Default: 1.10000000E-001Description: omega
GGA_X_HJS_PBE_SOL
HJS screened exchange PBE_SOL version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 4.73330000E-003Description: a0
- _A1
Type: real
Default: 4.03304000E-002Description: a1
- _A2
Type: real
Default: -5.74615000E-002Description: a2
- _A3
Type: real
Default: 4.35395000E-002Description: a3
- _A4
Type: real
Default: -2.16251000E-002Description: a4
- _A5
Type: real
Default: 6.37210000E-003Description: a5
- _B0
Type: real
Default: 8.52056000E+000Description: b0
- _B1
Type: real
Default: -1.39885000E+001Description: b1
- _B2
Type: real
Default: 9.28583000E+000Description: b2
- _B3
Type: real
Default: -3.27287000E+000Description: b3
- _B4
Type: real
Default: 8.43499000E-001Description: b4
- _B5
Type: real
Default: -2.35543000E-001Description: b5
- _B6
Type: real
Default: 8.47074000E-002Description: b6
- _B7
Type: real
Default: -1.71561000E-002Description: b7
- _B8
Type: real
Default: 5.05520000E-003Description: b8
- _OMEGA
Type: real
Default: 1.10000000E-001Description: omega
GGA_X_HTBS
Haas, Tran, Blaha, and Schwarz
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_ITYH
Short-range recipe for B88 functional - erf
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 2.00000000E-001Description: screening parameter
GGA_X_ITYH_OPTX
Short-range recipe for OPTX functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.05151000E+000Description: a
- _B
Type: real
Default: 1.53858184E+000Description: b
- _GAMMA
Type: real
Default: 6.00000000E-003Description: gamma
- _OMEGA
Type: real
Default: 2.00000000E-001Description: omega
GGA_X_ITYH_PBE
Short-range recipe for PBE functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range-separation parameter
GGA_X_KGG99
Gilbert and Gill 1999 (mixed)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_KT1
Exchange part of Keal and Tozer version 1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _DELTA
Type: real
Default: 1.00000000E-001Description: delta
- _GAMMA
Type: real
Default: -6.00000000E-003Description: gamma
GGA_X_LAG
Local Airy Gas
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A1
Type: real
Default: 4.11060000E-002Description: a1 parameter
- _A10
Type: real
Default: 0.00000000E+000Description: a10 parameter
- _A2
Type: real
Default: 2.62671200E+000Description: a2 parameter
- _A3
Type: real
Default: 9.20700000E-002Description: a3 parameter
- _A4
Type: real
Default: 6.57946000E-001Description: a4 parameter
- _A5
Type: real
Default: 0.00000000E+000Description: a5 parameter
- _A6
Type: real
Default: 0.00000000E+000Description: a6 parameter
- _A7
Type: real
Default: 0.00000000E+000Description: a7 parameter
- _A8
Type: real
Default: 0.00000000E+000Description: a8 parameter
- _A9
Type: real
Default: 0.00000000E+000Description: a9 parameter
GGA_X_LAMBDA_CH_N
lambda_CH(N) version of PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 2.19514973E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.21500000E+000Description: Coefficient of the 2nd order expansion
- _N
Type: real
Default: 1.00000000E+023Description: Number of electrons
GGA_X_LAMBDA_LO_N
lambda_LO(N) version of PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 2.19514973E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.27300000E+000Description: Coefficient of the 2nd order expansion
- _N
Type: real
Default: 1.00000000E+023Description: Number of electrons
GGA_X_LAMBDA_OC2_N
lambda_OC2(N) version of PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 2.19514973E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.00000000E+000Description: Coefficient of the 2nd order expansion
- _N
Type: real
Default: 1.00000000E+023Description: Number of electrons
GGA_X_LB
van Leeuwen & Baerends
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_LBM
van Leeuwen & Baerends modified
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_LG93
Lacks & Gordon 93
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_LLP
Lee, Lee & Parr reparametrization of B88
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.08984672E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.18605091E+000Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.45165000E-003Description: Exponent that should satisfy the PW91 criterion
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 6.80892000E-003Description: Exponent that should satisfy the PW91 criterion
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LV_RPW86
Berland and Hyldgaard
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_MB88
Modified Becke 88 for proton transfer
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 1.10000000E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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+000Description: Scales this functional
GGA_X_MPW91
mPW91 of Adamo & Barone
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+002Description: parameter of the exponential term
- _BT
Type: real
Default: 4.26000000E-003Description: a = 6 bt/X2S
- _EXPO
Type: real
Default: 3.72000000E+000Description: exponent of the power in the numerator
GGA_X_N12
Minnesota N12 exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CC00
Type: real
Default: 1.00000000E+000Description: _CC00
- _CC01
Type: real
Default: 5.07880000E-001Description: _CC01
- _CC02
Type: real
Default: 1.68233000E-001Description: _CC02
- _CC03
Type: real
Default: 1.28887000E-001Description: _CC03
- _CC10
Type: real
Default: 8.60211000E-002Description: _CC10
- _CC11
Type: real
Default: -1.71008000E+001Description: _CC11
- _CC12
Type: real
Default: 6.50814000E+001Description: _CC12
- _CC13
Type: real
Default: -7.01726000E+001Description: _CC13
- _CC20
Type: real
Default: -3.90755000E-001Description: _CC20
- _CC21
Type: real
Default: 5.13392000E+001Description: _CC21
- _CC22
Type: real
Default: -1.66220000E+002Description: _CC22
- _CC23
Type: real
Default: 1.42738000E+002Description: _CC23
- _CC30
Type: real
Default: 4.03611000E-001Description: _CC30
- _CC31
Type: real
Default: -3.44631000E+001Description: _CC31
- _CC32
Type: real
Default: 7.61661000E+001Description: _CC32
- _CC33
Type: real
Default: -2.41834000E+000Description: _CC33
GGA_X_NCAP
Nearly correct asymptotic potential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 3.45111717E-001Description: alpha
- _BETA
Type: real
Default: 1.80856967E-002Description: beta
- _MU
Type: real
Default: 2.19514973E-001Description: mu
- _ZETA
Type: real
Default: 3.04121419E-001Description: zeta
GGA_X_NCAPR
Nearly correct asymptotic potential revised
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 3.43151038E-001Description: alpha
- _BETA
Type: real
Default: 1.79829466E-002Description: beta
- _MU
Type: real
Default: 2.19514973E-001Description: mu
- _ZETA
Type: real
Default: 5.00000000E-001Description: zeta
GGA_X_OL2
Exchange form based on Ou-Yang and Levy v.2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 9.56457403E-002Description: aa
- _BB
Type: real
Default: 9.56457403E-002Description: bb
- _CC
Type: real
Default: 4.09883361E+000Description: cc
GGA_X_OPTB86B_VDW
Becke 86 reoptimized for use with vdW functional of Dion et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.03151949E-003Description: Small x limit
- _GAMMA
Type: real
Default: 2.03151949E-003Description: Parameter in the denominator
- _OMEGA
Type: real
Default: 8.00000000E-001Description: Exponent of denominator
GGA_X_OPTB88_VDW
opt-Becke 88 for vdW
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.36865924E-003Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.98131701E+000Description: 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+000Description: Scales this functional
GGA_X_OPTX
Handy & Cohen OPTX 01
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.05151000E+000Description: a
- _B
Type: real
Default: 1.53858184E+000Description: b
- _GAMMA
Type: real
Default: 6.00000000E-003Description: gamma
GGA_X_PBE
Perdew, Burke & Ernzerhof
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBEA
Madsen 07
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_PBEFE
PBE for formation energies
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 4.37000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 3.46000000E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBEINT
PBE for hybrid interfaces
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.97000000E-001Description: defines the width of the interpolation
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MUGE
Type: real
Default: 1.23456790E-001Description: Limiting value for small s
- _MUPBE
Type: real
Default: 2.19514973E-001Description: Limiting value for large s
GGA_X_PBEK1_VDW
Reparametrized PBE for vdW
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 1.00000000E+000Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBEPOW
PBE power
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_PBETRANS
Gradient-regulated connection-based correction for the PBE exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_PBE_ERF_GWS
Short ranged PBE exchange (erfc)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 1.90000000E+001Description: exponent in short-range b-expansion
- _B_PBE
Type: real
Default: 2.19514973E-001Description: original b (AKA mu) from PBE
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa from PBE
- _OMEGA
Type: real
Default: 5.00000000E-001Description: 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+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000424E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19510241E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBE_JSJR
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 1.51333934E-001Description: 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+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19516451E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.75830000E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBE_R
Revised PBE from Zhang & Yang
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 1.24500000E+000Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 1.23456790E-001Description: Coefficient of the 2nd order expansion
GGA_X_PBE_TCA
PBE revised by Tognetti et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 1.22700000E+000Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
GGA_X_PW86
Perdew & Wang 86
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 1.29600000E+000Description: Coefficient of s^2 term
- _BB
Type: real
Default: 1.40000000E+001Description: Coefficient of s^4 term
- _CC
Type: real
Default: 2.00000000E-001Description: Coefficient of s^6 term
GGA_X_PW91
Perdew & Wang 91
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.96450000E-001Description: a parameter
- _ALPHA
Type: real
Default: 1.00000000E+002Description: alpha parameter
- _B
Type: real
Default: 7.79560000E+000Description: b parameter
- _C
Type: real
Default: 2.74300000E-001Description: c parameter
- _D
Type: real
Default: -1.50800000E-001Description: d parameter
- _EXPO
Type: real
Default: 4.00000000E+000Description: exponent
- _F
Type: real
Default: 4.00000000E-003Description: f parameter
GGA_X_PW91_MOD
PW91, alternate version with more digits
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+002Description: parameter of the exponential term
- _BT
Type: real
Default: 4.20000000E-003Description: a = 6 bt/X2S
- _EXPO
Type: real
Default: 4.00000000E+000Description: exponent of the power in the numerator
GGA_X_Q1D
Functional for quasi-1D systems
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_Q2D
Chiodo et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_REVSSB_D
Revised Swart, Sola and Bickelhaupt dispersion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.08213800E+000Description: A, Constant s limit
- _B
Type: real
Default: 1.77998000E-001Description: B in B s^2/(1 + C s^2)
- _C
Type: real
Default: 2.46582000E-001Description: C in B s^2/(1 + C s^2)
- _D
Type: real
Default: 1.77998000E-001Description: D in D s^2/(1 + E s^4)
- _DELTA
Type: real
Default: 1.00000000E-001Description: delta, KT parameter
- _E
Type: real
Default: 6.28467300E+000Description: E in D s^2/(1 + E s^4)
- _F
Type: real
Default: 1.00000000E+000Description: F, prefactor for KT term
- _U
Type: real
Default: -6.18168000E-001Description: u, reweighting of KT and SSB terms
GGA_X_RGE2
Regularized PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_RPBE
Hammer, Hansen, and Norskov
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19514973E-001Description: Coefficient of the 2nd order expansion
GGA_X_RPW86
Refitted Perdew & Wang 86
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AA
Type: real
Default: 1.85100000E+000Description: Coefficient of s^2 term
- _BB
Type: real
Default: 1.73300000E+001Description: Coefficient of s^4 term
- _CC
Type: real
Default: 1.63000000E-001Description: Coefficient of s^6 term
GGA_X_S12G
Swart 2012 GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.03842032E+000Description: A parameter
- _B
Type: real
Default: 7.18579680E-001Description: B parameter
- _C
Type: real
Default: 4.03198000E-003Description: C parameter
- _D
Type: real
Default: 1.04596000E-003Description: D parameter
- _E
Type: real
Default: 5.94635000E-003Description: E parameter
GGA_X_SFAT
Short-range recipe for B88 functional - Yukawa
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 4.40000000E-001Description: screening parameter
GGA_X_SFAT_PBE
Short-range recipe for PBE functional - Yukawa
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 4.40000000E-001Description: screening parameter
GGA_X_SG4
Semiclassical GGA at fourth order
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_SOGGA
Second-order generalized gradient approximation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.00000000E-001Description: a0
- _A1
Type: real
Default: -2.95535000E+000Description: a1
- _A2
Type: real
Default: 1.57974000E+001Description: a2
- _A3
Type: real
Default: -9.11804000E+001Description: a3
- _A4
Type: real
Default: 9.62030000E+001Description: a4
- _A5
Type: real
Default: 1.86830000E-001Description: a5
- _B0
Type: real
Default: 5.00000000E-001Description: b0
- _B1
Type: real
Default: 3.50743000E+000Description: b1
- _B2
Type: real
Default: -1.29523000E+001Description: b2
- _B3
Type: real
Default: 4.97870000E+001Description: b3
- _B4
Type: real
Default: -3.32545000E+001Description: b4
- _B5
Type: real
Default: -1.11396000E+001Description: b5
- _KAPPA
Type: real
Default: 5.52000000E-001Description: kappa
- _MU
Type: real
Default: 1.23456790E-001Description: mu
GGA_X_SSB
Swart, Sola and Bickelhaupt
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.07176900E+000Description: A, Constant s limit
- _B
Type: real
Default: 1.37574000E-001Description: B in B s^2/(1 + C s^2)
- _C
Type: real
Default: 1.87883000E-001Description: C in B s^2/(1 + C s^2)
- _D
Type: real
Default: 1.37574000E-001Description: D in D s^2/(1 + E s^4)
- _DELTA
Type: real
Default: 1.00000000E-001Description: delta, KT parameter
- _E
Type: real
Default: 6.63531500E+000Description: E in D s^2/(1 + E s^4)
- _F
Type: real
Default: 9.95010000E-001Description: F, prefactor for KT term
- _U
Type: real
Default: -1.20564300E+000Description: u, reweighting of KT and SSB terms
GGA_X_SSB_D
Swart, Sola and Bickelhaupt dispersion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.07996600E+000Description: A, Constant s limit
- _B
Type: real
Default: 1.97465000E-001Description: B in B s^2/(1 + C s^2)
- _C
Type: real
Default: 2.72729000E-001Description: C in B s^2/(1 + C s^2)
- _D
Type: real
Default: 1.97465000E-001Description: D in D s^2/(1 + E s^4)
- _DELTA
Type: real
Default: 1.00000000E-001Description: delta, KT parameter
- _E
Type: real
Default: 5.87364500E+000Description: E in D s^2/(1 + E s^4)
- _F
Type: real
Default: 9.49488000E-001Description: F, prefactor for KT term
- _U
Type: real
Default: -7.49940000E-001Description: u, reweighting of KT and SSB terms
GGA_X_SSB_SW
Swart, Sola and Bickelhaupt correction to PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.05151000E+000Description: A, Constant s limit
- _B
Type: real
Default: 1.91458000E-001Description: B in B s^2/(1 + C s^2)
- _C
Type: real
Default: 2.54433000E-001Description: C in B s^2/(1 + C s^2)
- _D
Type: real
Default: 1.80708000E-001Description: D in D s^2/(1 + E s^4)
- _E
Type: real
Default: 4.03667400E+000Description: 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+000Description: Scales this functional
- _KAPPA
Type: real
Default: 3.16666667E+000Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 6.66666667E-001Description: Coefficient of the 2nd order expansion
GGA_X_T_PBE2
PBE reparametrization (version 2) for band gaps
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 1.28333333E+001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 3.33333333E-001Description: 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+000Description: Scales this functional
GGA_X_VMT84_PBE
VMT{8,4} with constraint satisfaction with mu = mu_PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_VMT_GE
Vela, Medel, and Trickey with mu = mu_GE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_VMT_PBE
Vela, Medel, and Trickey with mu = mu_PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_WC
Wu & Cohen
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
GGA_X_WPBEH
short-range part of the PBE (default w=0 gives PBEh)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 0.00000000E+000Description: screening parameter
GGA_X_XPBE
Extended PBE by Xu & Goddard III
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 9.19540000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.32140000E-001Description: 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+000Description: Parameter for Becke Roussel hole
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
HCTH
Uses the HCTH class of functionals
- PARAMETER_SET
Type: enum
Default: 120
Usage: PARAMETER_SET 407Description: 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+000Description: Scales this functional
HYB_GGA_XC_APF
APF hybrid functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_B1LYP
B1LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_B1PW91
B1PW91
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_B1WC
B1WC
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 1.60000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_B3LYP
B3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP3
B3LYP with VWN functional 3 instead of RPA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP5
B3LYP with VWN functional 5 instead of RPA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYPS
B3LYP*
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.50000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP_MCM1
B3LYP-MCM1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _P1
Type: real
Default: 1.00000000E+000Description: Scale factor for pure exchange
- _P2
Type: real
Default: 1.98600000E-001Description: Fraction of exact exchange
- _P3
Type: real
Default: 6.70900000E-001Description: Fraction of non-local exchange correction
- _P4
Type: real
Default: 8.02900000E-001Description: Fraction of local exchange
- _P5
Type: real
Default: 1.13830000E+000Description: Fraction of non-local correlation correction
- _P6
Type: real
Default: 9.60400000E-001Description: Fraction of local correlation
HYB_GGA_XC_B3LYP_MCM2
B3LYP-MCM2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _P1
Type: real
Default: 1.00000000E+000Description: Scale factor for pure exchange
- _P2
Type: real
Default: 2.22800000E-001Description: Fraction of exact exchange
- _P3
Type: real
Default: 7.29000000E-001Description: Fraction of non-local exchange correction
- _P4
Type: real
Default: 8.08000000E-001Description: Fraction of local exchange
- _P5
Type: real
Default: 9.42100000E-001Description: Fraction of non-local correlation correction
- _P6
Type: real
Default: 9.58900000E-001Description: Fraction of local correlation
HYB_GGA_XC_B3P86
B3P86
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B3P86_NWCHEM
B3P86, NWChem version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_B3PW91
The original (ACM, B3PW91) hybrid of Becke
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B5050LYP
B5050LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 4.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_B97
Becke 97
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.45400000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 7.47100000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -4.59610000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.73700000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.34870000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -2.48680000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.09400000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 5.07300000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 7.48100000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 1.94300000E-001Description: coefficient for exact exchange
HYB_GGA_XC_B97_1
Becke 97-1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.55689000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 7.88552000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -5.47869000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 8.20011000E-002Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.71681000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -2.87103000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.89518000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 5.73805000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 6.60975000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.10000000E-001Description: coefficient for exact exchange
HYB_GGA_XC_B97_1P
version of B97 by Cohen and Handy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.25300000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 2.02700000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -7.34310000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.22800000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 1.36780000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -1.50680000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.77300000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 2.14900000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 1.52040000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 1.50000000E-001Description: coefficient for exact exchange
HYB_GGA_XC_B97_2
Becke 97-2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.99849000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 1.40626000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -7.44060000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.85808000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -6.91682000E-001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 3.94796000E-001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.27642000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 4.78400000E-002Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 1.76125000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.10000000E-001Description: coefficient for exact exchange
HYB_GGA_XC_B97_3
Becke 97-3
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.13383000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -2.81196700E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 7.43130200E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: -1.96934200E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -1.17442300E+001Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.62364900E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -1.32298000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 6.35919100E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -7.46400200E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 1.82708200E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.33464800E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 2.92527000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 3.33878900E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -1.05115800E+001Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 1.06090700E+001Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.69288000E-001Description: coefficient for exact exchange
HYB_GGA_XC_B97_K
Boese-Martin for Kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 1.58613000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -6.20977000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 6.46106000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.23550000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.65399000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -3.20694000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 5.07863000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 1.46873000E+000Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: -1.51301000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 4.20000000E-001Description: 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+000Description: Scales this functional
- _CX
Type: real
Default: 5.00000000E-001Description: 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+000Description: Scales this functional
- _CX
Type: real
Default: 5.00000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_BLYP35
BLYP35
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 3.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_CAMH_B3LYP
CAM version of B3LYP, tuned for TDDFT
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 5.00000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -3.10000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_CAMY_B3LYP
CAMY version of B3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 6.50000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -4.60000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.40000000E-001Description: Range separation parameter
HYB_GGA_XC_CAMY_BLYP
CAMY version of BLYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_CAMY_PBEH
CAMY hybrid screened exchange PBE version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _BETA
Type: real
Default: 8.00000000E-001Description: Fraction of short-range exchange
- _OMEGA
Type: real
Default: 7.00000000E-001Description: Range separation parameter
HYB_GGA_XC_CAM_B3LYP
CAM version of B3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 6.50000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -4.60000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_CAM_O3LYP
CAM-O3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 9.26200000E-001Description: fraction of LDA exchage
- _C
Type: real
Default: 8.13300000E-001Description: fraction of OPTX gradient correction
- _CLR
Type: real
Default: 8.00000000E-001Description: fraction of long-range HF exchange
- _CLYP
Type: real
Default: 8.10000000E-001Description: fraction of LYP correlation
- _CSR
Type: real
Default: 1.16100000E-001Description: fraction of short-range HF exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: range separation parameter
HYB_GGA_XC_CAM_PBEH
CAM hybrid screened exchange PBE version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 2.00000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: 8.00000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 7.00000000E-001Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_00
CAM-B3LYP retuned using ionization potentials of water
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.00000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 9.10000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -3.70000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 2.90000000E-001Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_01
CAM-B3LYP retuned using ionization potentials of water
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.00000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -7.70000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.10000000E-001Description: Range separation parameter
HYB_GGA_XC_CAM_QTP_02
CAM-B3LYP retuned using ionization potentials of water
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 1.00000000E+000Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -7.20000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.35000000E-001Description: Range separation parameter
HYB_GGA_XC_CAP0
Correct Asymptotic Potential hybrid
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_CASE21
CASE21: Constrained And Smoothed semi-Empirical 2021 functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 2.50000000E-001Description: ax parameter
- _CC0
Type: real
Default: 1.14597000E+000Description: cc0 parameter
- _CC1
Type: real
Default: 9.98463000E-001Description: cc1 parameter
- _CC2
Type: real
Default: 8.60252000E-001Description: cc2 parameter
- _CC3
Type: real
Default: 7.30431000E-001Description: cc3 parameter
- _CC4
Type: real
Default: 5.97762000E-001Description: cc4 parameter
- _CC5
Type: real
Default: 4.57063000E-001Description: cc5 parameter
- _CC6
Type: real
Default: 3.08760000E-001Description: cc6 parameter
- _CC7
Type: real
Default: 1.55654000E-001Description: cc7 parameter
- _CC8
Type: real
Default: 7.45555000E-005Description: cc8 parameter
- _CC9
Type: real
Default: -1.55941600E-001Description: cc9 parameter
- _CX0
Type: real
Default: 8.89402000E-001Description: cx0 parameter
- _CX1
Type: real
Default: 9.97849000E-001Description: cx1 parameter
- _CX2
Type: real
Default: 1.11912000E+000Description: cx2 parameter
- _CX3
Type: real
Default: 1.24555000E+000Description: cx3 parameter
- _CX4
Type: real
Default: 1.35175000E+000Description: cx4 parameter
- _CX5
Type: real
Default: 1.44740000E+000Description: cx5 parameter
- _CX6
Type: real
Default: 1.54252000E+000Description: cx6 parameter
- _CX7
Type: real
Default: 1.63761000E+000Description: cx7 parameter
- _CX8
Type: real
Default: 1.73269000E+000Description: cx8 parameter
- _CX9
Type: real
Default: 1.82777000E+000Description: cx9 parameter
- _GAMMAC
Type: real
Default: 1.49869874E+001Description: gammac parameter
- _GAMMAX
Type: real
Default: 2.73028573E-001Description: gammax parameter
HYB_GGA_XC_CQTP25
CAM-B3LYP retuned for core electron ionization energies
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 5.89800000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -4.94800000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.15300000E-001Description: Range separation parameter
HYB_GGA_XC_EDF2
EDF2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HAPBE
Hybrid based in APBE and zvPBEloc
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HFLYP
HF + LYP correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HJS_B88
HJS hybrid screened exchange B88 version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HJS_B97X
HJS hybrid screened exchange B97x version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HJS_PBE
HJS hybrid screened exchange PBE version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HJS_PBE_SOL
HJS hybrid screened exchange PBE_SOL version
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_HPBEINT
hPBEint
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 1.66666667E-001Description: Mixing parameter
HYB_GGA_XC_HSE03
HSE03
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
- _OMEGA_HF
Type: real
Default: 1.06066017E-001Description: Screening parameter for HF
- _OMEGA_PBE
Type: real
Default: 1.88988157E-001Description: Screening parameter for PBE
HYB_GGA_XC_HSE06
HSE06
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
- _OMEGA_HF
Type: real
Default: 1.10000000E-001Description: Screening parameter for HF
- _OMEGA_PBE
Type: real
Default: 1.10000000E-001Description: Screening parameter for PBE
HYB_GGA_XC_HSE12
HSE12
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.13000000E-001Description: Mixing parameter
- _OMEGA_HF
Type: real
Default: 9.78977840E-002Description: Screening parameter for HF
- _OMEGA_PBE
Type: real
Default: 9.78977840E-002Description: Screening parameter for PBE
HYB_GGA_XC_HSE12S
HSE12 (short-range version)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 4.25000000E-001Description: Mixing parameter
- _OMEGA_HF
Type: real
Default: 2.15904302E-001Description: Screening parameter for HF
- _OMEGA_PBE
Type: real
Default: 2.15904302E-001Description: Screening parameter for PBE
HYB_GGA_XC_HSE_SOL
HSEsol
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_KMLYP
Kang-Musgrave hybrid
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.57000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 4.48000000E-001Description: 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+000Description: Scales this functional
- _OMEGA
Type: real
Default: 5.00000000E-001Description: Range separation parameter
- _W
Type: real
Default: 9.00000000E-001Description: Fraction of short-range LDA exchange
HYB_GGA_XC_LCY_BLYP
LCY version of BLYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_LCY_PBE
LCY version of PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_LC_BLYP
LC version of BLYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.30000000E-001Description: 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+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_LC_BLYP_EA
LC version of BLYP for electron affinities
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.00000000E-001Description: Range separation parameter
HYB_GGA_XC_LC_BOP
LC version of B88
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 4.70000000E-001Description: Range separation parameter
HYB_GGA_XC_LC_PBEOP
LC version of PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_LC_QTP
CAM-B3LYP retuned using ionization potentials of water
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 1.00000000E+000Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.75000000E-001Description: Range separation parameter
HYB_GGA_XC_LC_VV10
Vydrov and Van Voorhis
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _B
Type: real
Default: 6.30000000E+000Description: VV10 b parameter
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _C
Type: real
Default: 8.90000000E-003Description: VV10 C parameter
- _OMEGA
Type: real
Default: 4.50000000E-001Description: Range separation constant
HYB_GGA_XC_LC_WPBE
Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.00000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.50000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -7.50000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.00000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 6.00000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 4.00000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.00000000E-001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -8.00000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 2.00000000E-001Description: Range separation constant
HYB_GGA_XC_MB3LYP_RC04
B3LYP with RC04 LDA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
- _D
Type: real
Default: 5.70000000E-001Description: Correction factor for RC04 part
HYB_GGA_XC_MCAM_B3LYP
Modified CAM-B3LYP by Day, Nguyen and Pachter
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 3.80000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -1.90000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_MPW1K
mPW1K
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 4.28000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_MPW1LYP
mPW1LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_MPW1PBE
mPW1PBE
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_MPW1PW
mPW1PW
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_GGA_XC_MPW3LYP
MPW3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.18000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.71000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.09000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_MPW3PW
MPW3PW of Adamo & Barone
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 7.20000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_MPWLYP1M
MPW with 1 par. for metals/LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 5.00000000E-002Description: Fraction of exact exchange
HYB_GGA_XC_O3LYP
O3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.16100000E-001Description: fraction of HF exchange
- _B
Type: real
Default: 9.26200000E-001Description: fraction of LDA exchage
- _C
Type: real
Default: 8.13300000E-001Description: fraction of OPTX gradient correction
- _CLYP
Type: real
Default: 8.10000000E-001Description: fraction of LYP correlation
HYB_GGA_XC_PBE0_13
PBE0-1/3
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.33333333E-001Description: Mixing parameter
HYB_GGA_XC_PBE38
PBE38: PBE0 with 3/8 = 37.5% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 3.75000000E-001Description: Mixing parameter
HYB_GGA_XC_PBE50
PBE50
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 5.00000000E-001Description: Mixing parameter
HYB_GGA_XC_PBEB0
PBEbeta0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
HYB_GGA_XC_PBEH
PBEH (PBE0)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
HYB_GGA_XC_PBE_2X
PBE-2X: PBE0 with 56% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 5.60000000E-001Description: Mixing parameter
HYB_GGA_XC_PBE_MOL0
PBEmol0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
HYB_GGA_XC_PBE_MOLB0
PBEmolbeta0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
HYB_GGA_XC_PBE_SOL0
PBEsol0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Mixing parameter
HYB_GGA_XC_QTP17
Global hybrid for vertical ionization potentials
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 6.20000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.00000000E-001Description: 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+000Description: Scales this functional
- _AB88
Type: real
Default: 9.52380000E-001Description: Fraction of B88 exchange
- _ALPHA
Type: real
Default: 1.13331000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -9.49790000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_GGA_XC_RELPBE0
relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CBETAPBE
Type: real
Default: 6.79124948E-002Description: PBE correlation beta
- _CX
Type: real
Default: 2.31186549E-001Description: Fraction of HF exchange
- _SCALGGAC
Type: real
Default: 3.90518221E-001Description: GGA correlation scaling
- _SCALLDAC
Type: real
Default: 6.09481779E-001Description: LDA correlation scaling
- _XKAPPA
Type: real
Default: 1.00900884E+000Description: PBE exchange kappa
- _XMUEPBE
Type: real
Default: 4.10224217E-002Description: 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+000Description: Scales this functional
- _A0
Type: real
Default: 2.00000000E-001Description: Fraction of exact exchange
- _AC
Type: real
Default: 8.40000000E-001Description: Fraction of GGA correlation correction
- _AX
Type: real
Default: 6.70000000E-001Description: Fraction of GGA exchange correction
HYB_GGA_XC_SB98_1A
SB98 (1a)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.75483000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.98379000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -3.73540000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: -8.17637000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -5.46760000E-002Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 5.92163000E-001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.45975000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 2.28183000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 7.49949000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.29015000E-001Description: coefficient for exact exchange
HYB_GGA_XC_SB98_1B
SB98 (1b)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.77621000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 9.31199000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -4.76973000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.44946000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.37073000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 2.13564000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.00103000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: -8.41920000E-002Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 1.47742000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 1.99352000E-001Description: coefficient for exact exchange
HYB_GGA_XC_SB98_1C
SB98 (1c)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.39269000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 8.98121000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -4.91276000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 2.62077000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.12576000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -2.30465000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.10936000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 4.96090000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 7.72385000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 1.92416000E-001Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2A
SB98 (2a)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.64641000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 5.05270000E-002Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -3.01966000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.26686000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 1.67146000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -1.22565000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.49200000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 4.02322000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 6.20779000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.32055000E-001Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2B
SB98 (2b)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.65362000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 8.63300000E-001Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -4.61778000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.70473000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 1.24051000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -8.62711000E-001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.70587000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 1.80767000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 9.55246000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.37978000E-001Description: coefficient for exact exchange
HYB_GGA_XC_SB98_2C
SB98 (2c)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS0
Type: real
Default: 9.34715000E-001Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 1.14105000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -5.33398000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: -1.20163000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: 2.82332000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: -2.59412000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.90194000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 4.00271000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 8.32857000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _CXX
Type: real
Default: 2.19847000E-001Description: 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+000Description: Scales this functional
- _AC
Type: real
Default: 8.10000000E-001Description: Fraction of LYP correlation
- _ALPHA
Type: real
Default: 1.00000000E+000Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -9.20100000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 1.50000000E-001Description: Range separation parameter
HYB_GGA_XC_WB97
wB97 range-separated functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: fraction of short-range exchange
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 3.99051000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.70066000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 1.07292000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 8.88211000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.55352000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 1.18926000E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -2.69452000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 1.70927000E+001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 1.13116000E+000Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: -2.74915000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 1.20900000E+001Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: -5.71642000E+000Description: u^4 coefficient for exchange
- _OMEGA
Type: real
Default: 4.00000000E-001Description: range-separation constant
HYB_GGA_XC_WB97X
wB97X range-separated functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -8.42294000E-001Description: fraction of short-range exchange
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 2.37031000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.13995000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 6.58405000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -3.78132000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -4.33879000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 1.82308000E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -3.17430000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 1.72901000E+001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.42294000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 7.26479000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 1.04760000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -5.70635000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 1.32794000E+001Description: u^4 coefficient for exchange
- _OMEGA
Type: real
Default: 3.00000000E-001Description: range-separation constant
HYB_GGA_XC_WB97X_D
wB97X-D range-separated functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -7.77964000E-001Description: fraction of short-range exchange
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 1.79413000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.20477000E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 1.40847000E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -8.50809000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -6.90539000E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 3.13343000E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -5.10533000E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 2.64423000E+001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 7.77964000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 6.61160000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 5.74541000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -5.25671000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 1.16386000E+001Description: u^4 coefficient for exchange
- _OMEGA
Type: real
Default: 2.00000000E-001Description: range-separation constant
HYB_GGA_XC_WB97X_D3
wB97X-D3 range-separated functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -8.04272000E-001Description: fraction of short-range exchange
- _COS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: 2.43326600E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: -1.54460080E+001Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 1.76443900E+001Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: -8.87949400E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 1.00000000E+000Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -4.86890200E+000Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 2.12957260E+001Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: -3.60208660E+001Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 1.91770180E+001Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.04272000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 6.98900000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 5.08940000E-001Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: -3.74490300E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 1.00607900E+001Description: u^4 coefficient for exchange
- _OMEGA
Type: real
Default: 2.50000000E-001Description: range-separation constant
HYB_GGA_XC_WB97X_V
wB97X-V range-separated functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -8.33000000E-001Description: fraction of short-range exchange
- _COS0
Type: real
Default: 1.21900000E+000Description: u^0 coefficient for opposite-spin correlation
- _COS1
Type: real
Default: -1.85000000E+000Description: u^1 coefficient for opposite-spin correlation
- _COS2
Type: real
Default: 0.00000000E+000Description: u^2 coefficient for opposite-spin correlation
- _COS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for opposite-spin correlation
- _COS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for opposite-spin correlation
- _CSS0
Type: real
Default: 5.56000000E-001Description: u^0 coefficient for same-spin correlation
- _CSS1
Type: real
Default: -2.57000000E-001Description: u^1 coefficient for same-spin correlation
- _CSS2
Type: real
Default: 0.00000000E+000Description: u^2 coefficient for same-spin correlation
- _CSS3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for same-spin correlation
- _CSS4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for same-spin correlation
- _CX0
Type: real
Default: 8.33000000E-001Description: u^0 coefficient for exchange
- _CX1
Type: real
Default: 6.03000000E-001Description: u^1 coefficient for exchange
- _CX2
Type: real
Default: 1.19400000E+000Description: u^2 coefficient for exchange
- _CX3
Type: real
Default: 0.00000000E+000Description: u^3 coefficient for exchange
- _CX4
Type: real
Default: 0.00000000E+000Description: u^4 coefficient for exchange
- _OMEGA
Type: real
Default: 3.00000000E-001Description: range-separation constant
HYB_GGA_XC_WC04
hybrid fitted to carbon NMR shifts
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 5.00000000E-001Description: Fraction of Hartree-Fock exchange
- _BETA
Type: real
Default: -2.50000000E-001Description: Fraction of short-range exact exchange
- _OMEGA
Type: real
Default: 2.00000000E-001Description: Range separation constant
HYB_GGA_XC_WP04
hybrid fitted to proton NMR shifts
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_GGA_XC_X3LYP
X3LYP
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.18000000E-001Description: fraction of HF exchange
- _AC
Type: real
Default: 8.71000000E-001Description: fraction of VWN correction
- _AX
Type: real
Default: 7.09000000E-001Description: fraction of XLYP gradient correction
- _AX1
Type: real
Default: 7.65000000E-001Description: weight of B88 enhancement in XLYP exchange
- _AX2
Type: real
Default: 2.35000000E-001Description: 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+000Description: Scales this functional
- _A
Type: real
Default: 1.03323556E+000Description: A parameter
- _ALPHA
Type: real
Default: 3.44850460E-001Description: fraction of HF exchange
- _B
Type: real
Default: 7.23764440E-001Description: B parameter
- _BETA
Type: real
Default: -3.44850460E-001Description: fraction of SR exchange
- _C
Type: real
Default: 4.17251000E-003Description: C parameter
- _D
Type: real
Default: 1.15216000E-003Description: D parameter
- _E
Type: real
Default: 7.06184000E-003Description: E parameter
- _OMEGA
Type: real
Default: 1.52420731E+000Description: range-separation parameter
HYB_GGA_X_CAM_S12H
Swart 2012 range-separated hybrid GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.02149642E+000Description: A parameter
- _ALPHA
Type: real
Default: 3.58978450E-001Description: fraction of HF exchange
- _B
Type: real
Default: 7.35503580E-001Description: B parameter
- _BETA
Type: real
Default: -1.08978450E-001Description: fraction of SR exchange
- _C
Type: real
Default: 8.25905000E-003Description: C parameter
- _D
Type: real
Default: 2.35804000E-003Description: D parameter
- _E
Type: real
Default: 6.54977000E-003Description: E parameter
- _OMEGA
Type: real
Default: 4.85168910E-001Description: range-separation parameter
HYB_GGA_X_N12_SX
Minnesota N12-SX exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Fraction of short-range exact exchange
- _CC00
Type: real
Default: 6.81116000E-001Description: _CC00
- _CC01
Type: real
Default: 1.88858000E+000Description: _CC01
- _CC02
Type: real
Default: 1.78590000E+000Description: _CC02
- _CC03
Type: real
Default: 8.79456000E-001Description: _CC03
- _CC10
Type: real
Default: -8.12270000E-002Description: _CC10
- _CC11
Type: real
Default: -1.08723000E+000Description: _CC11
- _CC12
Type: real
Default: -4.18682000E+000Description: _CC12
- _CC13
Type: real
Default: -3.00000000E+001Description: _CC13
- _CC20
Type: real
Default: 5.36236000E-001Description: _CC20
- _CC21
Type: real
Default: -5.45678000E+000Description: _CC21
- _CC22
Type: real
Default: 3.00000000E+001Description: _CC22
- _CC23
Type: real
Default: 5.51105000E+001Description: _CC23
- _CC30
Type: real
Default: -7.09913000E-001Description: _CC30
- _CC31
Type: real
Default: 1.30001000E+001Description: _CC31
- _CC32
Type: real
Default: -7.24877000E+001Description: _CC32
- _CC33
Type: real
Default: 2.98363000E+001Description: _CC33
- _OMEGA
Type: real
Default: 1.10000000E-001Description: 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+000Description: Scales this functional
- _AX
Type: real
Default: 1.90000000E+001Description: exponent in short-range b-expansion
- _B_PBE
Type: real
Default: 2.19514973E-001Description: original b (AKA mu) from PBE
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa from PBE
- _OMEGA
Type: real
Default: 5.00000000E-001Description: range-separation screening parameter (AKA mu)
HYB_GGA_X_S12H
Swart 2012 hybrid GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.02543951E+000Description: A parameter
- _ALPHA
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
- _B
Type: real
Default: 7.31560490E-001Description: B parameter
- _C
Type: real
Default: 7.61554000E-003Description: C parameter
- _D
Type: real
Default: 2.11063000E-003Description: D parameter
- _E
Type: real
Default: 6.04672000E-003Description: E parameter
HYB_GGA_X_SOGGA11_X
Hybrid based on SOGGA11 form
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 2.99250000E-001Description: a0
- _A1
Type: real
Default: 3.21638000E+000Description: a1
- _A2
Type: real
Default: -3.55605000E+000Description: a2
- _A3
Type: real
Default: 7.65852000E+000Description: a3
- _A4
Type: real
Default: -1.12830000E+001Description: a4
- _A5
Type: real
Default: 5.25813000E+000Description: a5
- _B0
Type: real
Default: 2.99250000E-001Description: b0
- _B1
Type: real
Default: -2.88595000E+000Description: b1
- _B2
Type: real
Default: 3.23617000E+000Description: b2
- _B3
Type: real
Default: -2.45393000E+000Description: b3
- _B4
Type: real
Default: -3.75495000E+000Description: b4
- _B5
Type: real
Default: 3.96613000E+000Description: b5
- _CX
Type: real
Default: 4.01500000E-001Description: Fraction of exact exchange
- _KAPPA
Type: real
Default: 5.52000000E-001Description: kappa
- _MU
Type: real
Default: 1.23456790E-001Description: mu
HYB_LDA_XC_B93
Becke’s original half-and-half functional: 50% HF and 50% LDA xc
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 5.00000000E-001Description: Fraction of exact exchange
HYB_LDA_XC_BN05
Baer and Neuhauser, gamma=1
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 1.00000000E+000Description: Range separation parameter
HYB_LDA_XC_CAM_LDA0
CAM version of LDA0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_LDA_XC_LDA0
LDA hybrid exchange (LDA0)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 2.50000000E-001Description: 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+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.00000000E-001Description: screening parameter
HYB_MGGA_XC_B0KCIS
Hybrid based on KCIS
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_B86B95
Mixture of B86 with BC95
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_B88B95
Mixture of B88 with BC95 (B1B95)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_B94_HYB
Becke 1994 hybrid meta-GGA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CAB
Type: real
Default: 6.60000000E-001Description: cab
- _CSS
Type: real
Default: 8.80000000E-001Description: css
- _CX
Type: real
Default: 1.54000000E-001Description: cx
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
HYB_MGGA_XC_B98
Becke 98
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_BB1K
Mixture of B88 with BC95 from Zhao and Truhlar
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_BR3P86
BR3P86 hybrid meta-GGA from Neumann and Handy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 2.20000000E-001Description: Fraction of exact exchange
- _B
Type: real
Default: 6.70000000E-001Description: Fraction of BR exchange
- _C
Type: real
Default: 8.50000000E-001Description: Weight for P86 correlation
HYB_MGGA_XC_COACH
COACH exchange-correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_EDMGGAH
EDMGGA hybrid
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_GAS22
Google Accelerated Science 22
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -8.50000000E-001Description: fraction of short-range exchange
- _COS00
Type: real
Default: 8.05124374E-001Description: u^00 coefficient for opposite-spin correlation
- _COS10
Type: real
Default: 7.98909431E+000Description: u^20 coefficient for opposite-spin correlation
- _COS20
Type: real
Default: -7.54815901E+000Description: u^60 coefficient for opposite-spin correlation
- _COS21
Type: real
Default: 2.00093962E+000Description: u^62/3 coefficient for opposite-spin correlation
- _COS60
Type: real
Default: -1.76098915E+000Description: u^22/3 coefficient for opposite-spin correlation
- _CSS00
Type: real
Default: 1.00000000E+000Description: u^01 coefficient for same-spin correlation
- _CSS04
Type: real
Default: -4.10753796E+000Description: u^10 coefficient for same-spin correlation
- _CSS10
Type: real
Default: -5.24218990E+000Description: u^20 coefficient for same-spin correlation
- _CSS20
Type: real
Default: -1.76643208E+000Description: u^06 coefficient for same-spin correlation
- _CSS43
Type: real
Default: 7.53806896E+000Description: u^46 coefficient for same-spin correlation
- _CX00
Type: real
Default: 8.62139736E-001Description: u^00 coefficient for exchange
- _CX01
Type: real
Default: 9.36993692E-001Description: u^01 coefficient for exchange
- _CX10
Type: real
Default: 3.17533683E-001Description: u^10 coefficient for exchange
- _OMEGA
Type: real
Default: 3.00000000E-001Description: range-separation constant
HYB_MGGA_XC_LC_TMLYP
Long-range corrected TM-LYP by Jana et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 2.80000000E-001Description: Range separation parameter
HYB_MGGA_XC_MPW1B95
Mixture of mPW91 with BC95 from Zhao and Truhlar
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_MPW1KCIS
MPW1KCIS for barrier heights
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_MPWB1K
Mixture of mPW91 with BC95 for kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_MPWKCIS1K
MPWKCIS1K for barrier heights
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_PBE1KCIS
PBE1KCIS for binding energies
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_PW6B95
Mixture of PW91 with BC95 from Zhao and Truhlar
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_PW86B95
Mixture of PW86 with BC95
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_PWB6K
Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_R2SCAN0
r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_R2SCAN50
r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 5.00000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_R2SCANH
r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 1.00000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_REVTPSSH
revTPSSh
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 1.00000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_TPSS0
TPSS0 with 25% exact exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 2.50000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_TPSS1KCIS
TPSS1KCIS for thermochemistry and kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_TPSSH
TPSSh
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CX
Type: real
Default: 1.00000000E-001Description: Fraction of exact exchange
HYB_MGGA_XC_WB97M_V
wB97M-V exchange-correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of HF exchange
- _BETA
Type: real
Default: -8.50000000E-001Description: fraction of short-range exchange
- _COS00
Type: real
Default: 1.00000000E+000Description: u^00 coefficient for opposite-spin correlation
- _COS10
Type: real
Default: 1.35800000E+000Description: u^10 coefficient for opposite-spin correlation
- _COS20
Type: real
Default: 2.92400000E+000Description: u^20 coefficient for opposite-spin correlation
- _COS21
Type: real
Default: -8.81200000E+000Description: u^21 coefficient for opposite-spin correlation
- _COS60
Type: real
Default: -1.39000000E+000Description: u^60 coefficient for opposite-spin correlation
- _COS61
Type: real
Default: 9.14200000E+000Description: u^61 coefficient for opposite-spin correlation
- _CSS00
Type: real
Default: 4.43000000E-001Description: u^00 coefficient for same-spin correlation
- _CSS04
Type: real
Default: -1.43700000E+000Description: u^04 coefficient for same-spin correlation
- _CSS10
Type: real
Default: -4.53500000E+000Description: u^10 coefficient for same-spin correlation
- _CSS20
Type: real
Default: -3.39000000E+000Description: u^20 coefficient for same-spin correlation
- _CSS43
Type: real
Default: 4.27800000E+000Description: u^43 coefficient for same-spin correlation
- _CX00
Type: real
Default: 8.50000000E-001Description: u^00 coefficient for exchange
- _CX01
Type: real
Default: 1.00700000E+000Description: u^01 coefficient for exchange
- _CX10
Type: real
Default: 2.59000000E-001Description: u^10 coefficient for exchange
- _OMEGA
Type: real
Default: 3.00000000E-001Description: range-separation constant
HYB_MGGA_XC_X1B95
Mixture of X with BC95
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_XC_XB1K
Mixture of X with BC95 for kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_X_BMK
Boese-Martin for kinetics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 4.20000000E-001Description: Fraction of exact exchange
- _CXL0
Type: real
Default: 4.74302000E-001Description: Local exchange, u^0 coefficient
- _CXL1
Type: real
Default: 2.77701000E+000Description: Local exchange, u^1 coefficient
- _CXL2
Type: real
Default: -1.14230000E+001Description: Local exchange, u^2 coefficient
- _CXL3
Type: real
Default: 1.17167000E+001Description: Local exchange, u^3 coefficient
- _CXNL0
Type: real
Default: -1.92212000E-001Description: Non-local exchange, u^0 coefficient
- _CXNL1
Type: real
Default: 4.73936000E+000Description: Non-local exchange, u^1 coefficient
- _CXNL2
Type: real
Default: -2.66188000E+001Description: Non-local exchange, u^2 coefficient
- _CXNL3
Type: real
Default: 2.24891000E+001Description: Non-local exchange, u^3 coefficient
HYB_MGGA_X_CF22D
Minnesota CF22D hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 4.62806000E-001Description: exact exchange
- _CC000
Type: real
Default: 2.44161160E-001Description: CC000
- _CC001
Type: real
Default: -3.89728151E-001Description: CC001
- _CC002
Type: real
Default: -1.82967586E+000Description: CC002
- _CC003
Type: real
Default: 1.39604477E+000Description: CC003
- _CC004
Type: real
Default: 2.31504713E+000Description: CC004
- _CC005
Type: real
Default: 3.97552547E-001Description: CC005
- _CC010
Type: real
Default: 1.08214441E+000Description: CC010
- _CC011
Type: real
Default: -7.89456003E+000Description: CC011
- _CC012
Type: real
Default: -3.65625303E+000Description: CC012
- _CC013
Type: real
Default: 2.57449651E+000Description: CC013
- _CC014
Type: real
Default: 4.03103841E+000Description: CC014
- _CC020
Type: real
Default: -3.93138943E+000Description: CC020
- _CC021
Type: real
Default: 3.33519075E-001Description: CC021
- _CC022
Type: real
Default: -3.03227032E+000Description: CC022
- _CC023
Type: real
Default: 3.67375229E+000Description: CC023
- _CC030
Type: real
Default: 3.00599796E+000Description: CC030
- _CC031
Type: real
Default: -6.46373387E+000Description: CC031
- _CC032
Type: real
Default: -4.59675522E+000Description: CC032
- _CC100
Type: real
Default: 9.64839180E-001Description: CC100
- _CC101
Type: real
Default: 3.63791944E-001Description: CC101
- _CC102
Type: real
Default: 1.64650662E+000Description: CC102
- _CC103
Type: real
Default: -3.50464155E+000Description: CC103
- _CC104
Type: real
Default: -3.92222807E+000Description: CC104
- _CC110
Type: real
Default: 8.43718076E-001Description: CC110
- _CC111
Type: real
Default: 1.07793733E+001Description: CC111
- _CC112
Type: real
Default: 2.29361267E+000Description: CC112
- _CC113
Type: real
Default: 7.08836329E+000Description: CC113
- _CC120
Type: real
Default: 2.59877074E+000Description: CC120
- _CC121
Type: real
Default: -8.85221160E-002Description: CC121
- _CC122
Type: real
Default: 7.18080903E+000Description: CC122
- _CC200
Type: real
Default: -1.01751401E+000Description: CC200
- _CC201
Type: real
Default: 1.73502031E+000Description: CC201
- _CC202
Type: real
Default: 3.49924156E+000Description: CC202
- _CC203
Type: real
Default: 9.22224945E-001Description: CC203
- _CC210
Type: real
Default: -2.21290392E+000Description: CC210
- _CC211
Type: real
Default: 2.43080429E-001Description: CC211
- _CC212
Type: real
Default: 1.73063218E+001Description: CC212
- _CC300
Type: real
Default: 3.11402396E-001Description: CC300
- _CC301
Type: real
Default: -3.25712601E+000Description: CC301
- _CC302
Type: real
Default: -3.37239974E+000Description: CC302
HYB_MGGA_X_DLDF
Dispersionless Density Functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_X_JS18
Jana and Samal 2018, screened range-separated TM exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.00000000E-001Description: Fraction of short-range Hartree-Fock exchange
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_MGGA_X_M05
Minnesota M05 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0 parameter
- _A1
Type: real
Default: 8.15100000E-002Description: a1 parameter
- _A10
Type: real
Default: 3.64802000E+000Description: a10 parameter
- _A11
Type: real
Default: 3.40224800E+001Description: a11 parameter
- _A2
Type: real
Default: -4.39560000E-001Description: a2 parameter
- _A3
Type: real
Default: -3.22422000E+000Description: a3 parameter
- _A4
Type: real
Default: 2.01819000E+000Description: a4 parameter
- _A5
Type: real
Default: 8.79431000E+000Description: a5 parameter
- _A6
Type: real
Default: -2.95000000E-003Description: a6 parameter
- _A7
Type: real
Default: 9.82029000E+000Description: a7 parameter
- _A8
Type: real
Default: -4.82351000E+000Description: a8 parameter
- _A9
Type: real
Default: -4.81757400E+001Description: a9 parameter
- _CSI_HF
Type: real
Default: 7.20000000E-001Description: overall scaling for DFT part
- _CX
Type: real
Default: 2.80000000E-001Description: fraction of exact exchange
HYB_MGGA_X_M05_2X
Minnesota M05-2X hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0 parameter
- _A1
Type: real
Default: -5.68330000E-001Description: a1 parameter
- _A10
Type: real
Default: -1.32220500E+001Description: a10 parameter
- _A11
Type: real
Default: 1.52369400E+001Description: a11 parameter
- _A2
Type: real
Default: -1.30057000E+000Description: a2 parameter
- _A3
Type: real
Default: 5.50070000E+000Description: a3 parameter
- _A4
Type: real
Default: 9.06402000E+000Description: a4 parameter
- _A5
Type: real
Default: -3.22107500E+001Description: a5 parameter
- _A6
Type: real
Default: -2.37329800E+001Description: a6 parameter
- _A7
Type: real
Default: 7.02299600E+001Description: a7 parameter
- _A8
Type: real
Default: 2.98861400E+001Description: a8 parameter
- _A9
Type: real
Default: -6.02577800E+001Description: a9 parameter
- _CSI_HF
Type: real
Default: 4.40000000E-001Description: overall scaling for DFT part
- _CX
Type: real
Default: 5.60000000E-001Description: fraction of exact exchange
HYB_MGGA_X_M06
Minnesota M06 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 5.87794300E-001Description: _a0 parameter
- _A1
Type: real
Default: -1.37177600E-001Description: _a1 parameter
- _A10
Type: real
Default: 2.04374700E+001Description: _a10 parameter
- _A11
Type: real
Default: 1.25650400E+001Description: _a11 parameter
- _A2
Type: real
Default: 2.68236700E-001Description: _a2 parameter
- _A3
Type: real
Default: -2.51589800E+000Description: _a3 parameter
- _A4
Type: real
Default: -2.97889200E+000Description: _a4 parameter
- _A5
Type: real
Default: 8.71067900E+000Description: _a5 parameter
- _A6
Type: real
Default: 1.68819500E+001Description: _a6 parameter
- _A7
Type: real
Default: -4.48972400E+000Description: _a7 parameter
- _A8
Type: real
Default: -3.29998300E+001Description: _a8 parameter
- _A9
Type: real
Default: -1.44905000E+001Description: _a9 parameter
- _D0
Type: real
Default: 1.42205700E-001Description: _d0 parameter
- _D1
Type: real
Default: 7.37031900E-004Description: _d1 parameter
- _D2
Type: real
Default: -1.60137300E-002Description: _d2 parameter
- _D3
Type: real
Default: 0.00000000E+000Description: _d3 parameter
- _D4
Type: real
Default: 0.00000000E+000Description: _d4 parameter
- _D5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
- _X
Type: real
Default: 2.70000000E-001Description: Fraction of exact exchange
HYB_MGGA_X_M06_2X
Minnesota M06-2X hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 4.60000000E-001Description: a0 parameter
- _A1
Type: real
Default: -2.20605200E-001Description: a1 parameter
- _A10
Type: real
Default: 1.52280800E+001Description: a10 parameter
- _A11
Type: real
Default: 1.52222700E+001Description: a11 parameter
- _A2
Type: real
Default: -9.43178800E-002Description: a2 parameter
- _A3
Type: real
Default: 2.16449400E+000Description: a3 parameter
- _A4
Type: real
Default: -2.55646600E+000Description: a4 parameter
- _A5
Type: real
Default: -1.42213300E+001Description: a5 parameter
- _A6
Type: real
Default: 1.55504400E+001Description: a6 parameter
- _A7
Type: real
Default: 3.59807800E+001Description: a7 parameter
- _A8
Type: real
Default: -2.72275400E+001Description: a8 parameter
- _A9
Type: real
Default: -3.92409300E+001Description: a9 parameter
- _CSI_HF
Type: real
Default: 1.00000000E+000Description: overall scaling for DFT part
- _CX
Type: real
Default: 5.40000000E-001Description: fraction of exact exchange
HYB_MGGA_X_M06_HF
Minnesota M06-HF hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.17973200E-001Description: _a0 parameter
- _A1
Type: real
Default: -1.06670800E+000Description: _a1 parameter
- _A10
Type: real
Default: -2.55771600E+001Description: _a10 parameter
- _A11
Type: real
Default: 3.59040400E+001Description: _a11 parameter
- _A2
Type: real
Default: -1.46240500E-001Description: _a2 parameter
- _A3
Type: real
Default: 7.48184800E+000Description: _a3 parameter
- _A4
Type: real
Default: 3.77667900E+000Description: _a4 parameter
- _A5
Type: real
Default: -4.43611800E+001Description: _a5 parameter
- _A6
Type: real
Default: -1.83096200E+001Description: _a6 parameter
- _A7
Type: real
Default: 1.00390300E+002Description: _a7 parameter
- _A8
Type: real
Default: 3.86436000E+001Description: _a8 parameter
- _A9
Type: real
Default: -9.80601800E+001Description: _a9 parameter
- _D0
Type: real
Default: -1.17973200E-001Description: _d0 parameter
- _D1
Type: real
Default: -2.50000000E-003Description: _d1 parameter
- _D2
Type: real
Default: -1.18006500E-002Description: _d2 parameter
- _D3
Type: real
Default: 0.00000000E+000Description: _d3 parameter
- _D4
Type: real
Default: 0.00000000E+000Description: _d4 parameter
- _D5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
- _X
Type: real
Default: 1.00000000E+000Description: Fraction of exact exchange
HYB_MGGA_X_M06_SX
Minnesota M06-SX short-range hybrid exchange functional
- B3
Type: real
Default: 0.00000000E+000Description: _d3 parameter
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 9.96501680E-001Description: _a0 parameter
- _A1
Type: real
Default: 3.01264934E-002Description: _a1 parameter
- _A10
Type: real
Default: 5.19400019E-001Description: _a10 parameter
- _A11
Type: real
Default: -9.65261553E-001Description: _a11 parameter
- _A2
Type: real
Default: -1.03366758E-001Description: _a2 parameter
- _A3
Type: real
Default: -1.55653063E-001Description: _a3 parameter
- _A4
Type: real
Default: 7.95768051E-003Description: _a4 parameter
- _A5
Type: real
Default: 8.71986277E-002Description: _a5 parameter
- _A6
Type: real
Default: -8.16152626E-001Description: _a6 parameter
- _A7
Type: real
Default: 6.72773007E-001Description: _a7 parameter
- _A8
Type: real
Default: 5.21127186E-001Description: _a8 parameter
- _A9
Type: real
Default: 3.99466945E-001Description: _a9 parameter
- _B0
Type: real
Default: -3.47792307E-001Description: _d0 parameter
- _B1
Type: real
Default: 0.00000000E+000Description: _d1 parameter
- _B2
Type: real
Default: -2.70366787E-003Description: _d2 parameter
- _B4
Type: real
Default: 0.00000000E+000Description: _d4 parameter
- _B5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
- _BETA
Type: real
Default: 3.35000000E-001Description: Fraction of short-range exchange
- _OMEGA
Type: real
Default: 1.00000000E-001Description: Range separation parameter
HYB_MGGA_X_M08_HX
Minnesota M08-HX hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.33401720E+000Description: a0
- _A1
Type: real
Default: -9.47510870E+000Description: a1
- _A10
Type: real
Default: -1.40582650E+001Description: a10
- _A11
Type: real
Default: 1.28805700E+001Description: a11
- _A2
Type: real
Default: -1.25418930E+001Description: a2
- _A3
Type: real
Default: 9.13699740E+000Description: a3
- _A4
Type: real
Default: 3.47172040E+001Description: a4
- _A5
Type: real
Default: 5.88318070E+001Description: a5
- _A6
Type: real
Default: 7.13695740E+001Description: a6
- _A7
Type: real
Default: 2.33129610E+001Description: a7
- _A8
Type: real
Default: 4.83146790E+000Description: a8
- _A9
Type: real
Default: -6.50441670E+000Description: a9
- _AX
Type: real
Default: 5.22300000E-001Description: exact exchange
- _B0
Type: real
Default: -8.56318230E-001Description: b0
- _B1
Type: real
Default: 9.28103540E+000Description: b1
- _B10
Type: real
Default: 1.65878680E+001Description: b10
- _B11
Type: real
Default: 1.39932030E+001Description: b11
- _B2
Type: real
Default: 1.22607490E+001Description: b2
- _B3
Type: real
Default: -5.51896650E+000Description: b3
- _B4
Type: real
Default: -3.55349890E+001Description: b4
- _B5
Type: real
Default: -8.20499960E+001Description: b5
- _B6
Type: real
Default: -6.85865580E+001Description: b6
- _B7
Type: real
Default: 3.60856940E+001Description: b7
- _B8
Type: real
Default: -9.37409830E+000Description: b8
- _B9
Type: real
Default: -5.97316880E+001Description: b9
HYB_MGGA_X_M08_SO
Minnesota M08-SO hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: -3.48884280E-001Description: a0
- _A1
Type: real
Default: -5.81574160E+000Description: a1
- _A10
Type: real
Default: 1.56635450E+000Description: a10
- _A11
Type: real
Default: 8.76034700E+000Description: a11
- _A2
Type: real
Default: 3.75508100E+001Description: a2
- _A3
Type: real
Default: 6.37274060E+001Description: a3
- _A4
Type: real
Default: -5.37423130E+001Description: a4
- _A5
Type: real
Default: -9.85955290E+001Description: a5
- _A6
Type: real
Default: 1.62822160E+001Description: a6
- _A7
Type: real
Default: 1.75134680E+001Description: a7
- _A8
Type: real
Default: -6.76275530E+000Description: a8
- _A9
Type: real
Default: 1.11066580E+001Description: a9
- _AX
Type: real
Default: 5.67900000E-001Description: exact exchange
- _B0
Type: real
Default: 7.80984280E-001Description: b0
- _B1
Type: real
Default: 5.45381780E+000Description: b1
- _B10
Type: real
Default: 2.08902720E+001Description: b10
- _B11
Type: real
Default: 1.09469030E+001Description: b11
- _B2
Type: real
Default: -3.78533480E+001Description: b2
- _B3
Type: real
Default: -6.22950800E+001Description: b3
- _B4
Type: real
Default: 4.67132540E+001Description: b4
- _B5
Type: real
Default: 8.73213760E+001Description: b5
- _B6
Type: real
Default: 1.60534460E+001Description: b6
- _B7
Type: real
Default: 2.01269200E+001Description: b7
- _B8
Type: real
Default: -4.03436950E+001Description: b8
- _B9
Type: real
Default: -5.85775650E+001Description: b9
HYB_MGGA_X_M11
Minnesota M11 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: -1.83999000E-001Description: a0 parameter
- _A1
Type: real
Default: -1.39046703E+001Description: a1 parameter
- _A10
Type: real
Default: -1.34714184E+001Description: a10 parameter
- _A11
Type: real
Default: 0.00000000E+000Description: a11 parameter
- _A2
Type: real
Default: 1.18206837E+001Description: a2 parameter
- _A3
Type: real
Default: 3.10098465E+001Description: a3 parameter
- _A4
Type: real
Default: -5.19625696E+001Description: a4 parameter
- _A5
Type: real
Default: 1.55750312E+001Description: a5 parameter
- _A6
Type: real
Default: -6.94775730E+000Description: a6 parameter
- _A7
Type: real
Default: -1.58465014E+002Description: a7 parameter
- _A8
Type: real
Default: -1.48447565E+000Description: a8 parameter
- _A9
Type: real
Default: 5.51042124E+001Description: a9 parameter
- _ALPHA
Type: real
Default: 1.00000000E+000Description: exact exchange
- _B0
Type: real
Default: 7.55999000E-001Description: b0 parameter
- _B1
Type: real
Default: 1.37137944E+001Description: b1 parameter
- _B10
Type: real
Default: 7.47980859E+000Description: b10 parameter
- _B11
Type: real
Default: 0.00000000E+000Description: b11 parameter
- _B2
Type: real
Default: -1.27998304E+001Description: b2 parameter
- _B3
Type: real
Default: -2.93428814E+001Description: b3 parameter
- _B4
Type: real
Default: 5.91075674E+001Description: b4 parameter
- _B5
Type: real
Default: -2.27604866E+001Description: b5 parameter
- _B6
Type: real
Default: -1.02769340E+001Description: b6 parameter
- _B7
Type: real
Default: 1.64752731E+002Description: b7 parameter
- _B8
Type: real
Default: 1.85349258E+001Description: b8 parameter
- _B9
Type: real
Default: -5.56825639E+001Description: b9 parameter
- _BETA
Type: real
Default: -5.72000000E-001Description: short-range exchange
- _OMEGA
Type: real
Default: 2.50000000E-001Description: range-separation
HYB_MGGA_X_MN12_SX
Minnesota MN12-SX hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 0.00000000E+000Description: exact exchange
- _CC000
Type: real
Default: 5.22655600E-001Description: CC000
- _CC001
Type: real
Default: -2.68120800E-001Description: CC001
- _CC002
Type: real
Default: -4.67070500E+000Description: CC002
- _CC003
Type: real
Default: 3.06732000E+000Description: CC003
- _CC004
Type: real
Default: 4.09537000E+000Description: CC004
- _CC005
Type: real
Default: 2.65302300E+000Description: CC005
- _CC010
Type: real
Default: 5.16596900E-001Description: CC010
- _CC011
Type: real
Default: -2.03544200E+001Description: CC011
- _CC012
Type: real
Default: -9.94647200E+000Description: CC012
- _CC013
Type: real
Default: 2.93863700E+000Description: CC013
- _CC014
Type: real
Default: 1.13110000E+001Description: CC014
- _CC020
Type: real
Default: 4.75245200E+000Description: CC020
- _CC021
Type: real
Default: -3.06133100E+000Description: CC021
- _CC022
Type: real
Default: -2.52317300E+001Description: CC022
- _CC023
Type: real
Default: 1.71090300E+001Description: CC023
- _CC030
Type: real
Default: -2.35748000E+001Description: CC030
- _CC031
Type: real
Default: -2.72775400E+001Description: CC031
- _CC032
Type: real
Default: 1.60329100E+001Description: CC032
- _CC100
Type: real
Default: 1.84250300E+000Description: CC100
- _CC101
Type: real
Default: 1.92712000E+000Description: CC101
- _CC102
Type: real
Default: 1.10798700E+001Description: CC102
- _CC103
Type: real
Default: -1.18208700E+001Description: CC103
- _CC104
Type: real
Default: -1.11776800E+001Description: CC104
- _CC110
Type: real
Default: -5.82100000E+000Description: CC110
- _CC111
Type: real
Default: 2.26654500E+001Description: CC111
- _CC112
Type: real
Default: 8.24670800E+000Description: CC112
- _CC113
Type: real
Default: -4.77836400E+000Description: CC113
- _CC120
Type: real
Default: 5.32912200E-001Description: CC120
- _CC121
Type: real
Default: -6.66675500E+000Description: CC121
- _CC122
Type: real
Default: 1.67142900E+000Description: CC122
- _CC200
Type: real
Default: -3.31140900E+000Description: CC200
- _CC201
Type: real
Default: 3.41591300E-001Description: CC201
- _CC202
Type: real
Default: -6.41307600E+000Description: CC202
- _CC203
Type: real
Default: 1.03858400E+001Description: CC203
- _CC210
Type: real
Default: 9.02627700E+000Description: CC210
- _CC211
Type: real
Default: 1.92968900E+001Description: CC211
- _CC212
Type: real
Default: 2.66923200E+001Description: CC212
- _CC300
Type: real
Default: 1.51727800E+000Description: CC300
- _CC301
Type: real
Default: -3.44250300E+000Description: CC301
- _CC302
Type: real
Default: 1.10016100E+000Description: CC302
- _OMEGA
Type: real
Default: 1.10000000E-001Description: range separation
- _SX
Type: real
Default: 2.50000000E-001Description: short-range exchange
HYB_MGGA_X_MN15
Minnesota MN15 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 4.40000000E-001Description: exact exchange
- _CC000
Type: real
Default: 7.38522350E-002Description: CC000
- _CC001
Type: real
Default: -8.39976156E-001Description: CC001
- _CC002
Type: real
Default: -3.08266012E+000Description: CC002
- _CC003
Type: real
Default: -1.02881285E+000Description: CC003
- _CC004
Type: real
Default: -8.11697255E-001Description: CC004
- _CC005
Type: real
Default: -6.34043870E-002Description: CC005
- _CC010
Type: real
Default: 2.54805518E+000Description: CC010
- _CC011
Type: real
Default: -5.03157891E+000Description: CC011
- _CC012
Type: real
Default: 3.17021590E-001Description: CC012
- _CC013
Type: real
Default: 2.98186821E+000Description: CC013
- _CC014
Type: real
Default: -7.49503735E-001Description: CC014
- _CC020
Type: real
Default: 2.31825661E-001Description: CC020
- _CC021
Type: real
Default: 1.26196141E+000Description: CC021
- _CC022
Type: real
Default: 1.66592081E+000Description: CC022
- _CC023
Type: real
Default: 7.48330494E+000Description: CC023
- _CC030
Type: real
Default: -2.54424572E+000Description: CC030
- _CC031
Type: real
Default: 1.38472003E+000Description: CC031
- _CC032
Type: real
Default: 6.90256989E+000Description: CC032
- _CC100
Type: real
Default: 1.65739945E+000Description: CC100
- _CC101
Type: real
Default: 2.98526709E+000Description: CC101
- _CC102
Type: real
Default: 6.89391326E+000Description: CC102
- _CC103
Type: real
Default: 2.48981399E+000Description: CC103
- _CC104
Type: real
Default: 1.45472469E+000Description: CC104
- _CC110
Type: real
Default: -5.05432407E+000Description: CC110
- _CC111
Type: real
Default: 2.35273334E+000Description: CC111
- _CC112
Type: real
Default: 1.29910413E+000Description: CC112
- _CC113
Type: real
Default: 1.20316822E+000Description: CC113
- _CC120
Type: real
Default: 1.21595877E-001Description: CC120
- _CC121
Type: real
Default: 8.04834824E+000Description: CC121
- _CC122
Type: real
Default: 2.19120366E+001Description: CC122
- _CC200
Type: real
Default: -1.85233583E+000Description: CC200
- _CC201
Type: real
Default: -3.47227350E+000Description: CC201
- _CC202
Type: real
Default: -1.56459149E+000Description: CC202
- _CC203
Type: real
Default: -2.29578769E+000Description: CC203
- _CC210
Type: real
Default: 3.66648299E+000Description: CC210
- _CC211
Type: real
Default: 1.08707464E+001Description: CC211
- _CC212
Type: real
Default: 9.69669139E+000Description: CC212
- _CC300
Type: real
Default: 6.30701064E-001Description: CC300
- _CC301
Type: real
Default: -5.05825216E-001Description: CC301
- _CC302
Type: real
Default: -3.56235453E+000Description: CC302
HYB_MGGA_X_MS2H
MS2 hybrid exchange of Sun, et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_X_MVSH
MVSh hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
HYB_MGGA_X_PI_M06_2X
Physically-informed Minnesota M06-2X hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 4.60000000E-001Description: a0 parameter
- _A1
Type: real
Default: -1.24505449E-001Description: a1 parameter
- _A10
Type: real
Default: 3.04206869E+000Description: a10 parameter
- _A11
Type: real
Default: 5.83055526E+000Description: a11 parameter
- _A2
Type: real
Default: 5.84211450E-003Description: a2 parameter
- _A3
Type: real
Default: 2.08896213E+000Description: a3 parameter
- _A4
Type: real
Default: -5.15824176E-001Description: a4 parameter
- _A5
Type: real
Default: -1.06018021E+001Description: a5 parameter
- _A6
Type: real
Default: 3.13539083E+000Description: a6 parameter
- _A7
Type: real
Default: 2.17306097E+001Description: a7 parameter
- _A8
Type: real
Default: -5.62098212E+000Description: a8 parameter
- _A9
Type: real
Default: -1.89586861E+001Description: a9 parameter
- _CSI_HF
Type: real
Default: 1.00000000E+000Description: overall scaling for DFT part
- _CX
Type: real
Default: 5.40000000E-001Description: 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+000Description: Scales this functional
- _A0
Type: real
Default: 4.60000000E-001Description: a0 parameter
- _A1
Type: real
Default: -3.09008258E-004Description: a1 parameter
- _A10
Type: real
Default: -1.41390790E-002Description: a10 parameter
- _A11
Type: real
Default: 4.30423110E-002Description: a11 parameter
- _A2
Type: real
Default: -2.70748981E-003Description: a2 parameter
- _A3
Type: real
Default: 1.01431165E-002Description: a3 parameter
- _A4
Type: real
Default: 1.84599297E-002Description: a4 parameter
- _A5
Type: real
Default: -6.09892330E-002Description: a5 parameter
- _A6
Type: real
Default: -4.21257200E-002Description: a6 parameter
- _A7
Type: real
Default: 1.34832794E-001Description: a7 parameter
- _A8
Type: real
Default: 4.03138146E-002Description: a8 parameter
- _A9
Type: real
Default: -1.26515975E-001Description: a9 parameter
- _CSI_HF
Type: real
Default: 1.00000000E+000Description: overall scaling for DFT part
- _CX
Type: real
Default: 5.40000000E-001Description: fraction of exact exchange
HYB_MGGA_X_PJS18
Patra, Jana and Samal 2018, screened range-separated TM exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.30000000E-001Description: Range separation parameter
HYB_MGGA_X_REVM06
Revised Minnesota M06 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 6.51139401E-001Description: _a0 parameter
- _A1
Type: real
Default: -1.21449776E-001Description: _a1 parameter
- _A10
Type: real
Default: 9.88674925E-001Description: _a10 parameter
- _A11
Type: real
Default: -4.24371413E+000Description: _a11 parameter
- _A2
Type: real
Default: -1.36704114E-001Description: _a2 parameter
- _A3
Type: real
Default: 3.98721855E-001Description: _a3 parameter
- _A4
Type: real
Default: 6.05674136E-001Description: _a4 parameter
- _A5
Type: real
Default: -2.37973866E+000Description: _a5 parameter
- _A6
Type: real
Default: -1.49209835E+000Description: _a6 parameter
- _A7
Type: real
Default: 3.03147342E+000Description: _a7 parameter
- _A8
Type: real
Default: 5.14963711E-001Description: _a8 parameter
- _A9
Type: real
Default: 2.63375191E+000Description: _a9 parameter
- _D0
Type: real
Default: -5.52394014E-002Description: _d0 parameter
- _D1
Type: real
Default: 0.00000000E+000Description: _d1 parameter
- _D2
Type: real
Default: -3.78263123E-003Description: _d2 parameter
- _D3
Type: real
Default: 0.00000000E+000Description: _d3 parameter
- _D4
Type: real
Default: 0.00000000E+000Description: _d4 parameter
- _D5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
- _X
Type: real
Default: 4.04100000E-001Description: Fraction of exact exchange
HYB_MGGA_X_REVM11
Revised Minnesota M11 hybrid exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: -3.28886089E-001Description: a0 parameter
- _A1
Type: real
Default: -8.38881505E+000Description: a1 parameter
- _A10
Type: real
Default: 0.00000000E+000Description: a10 parameter
- _A11
Type: real
Default: 0.00000000E+000Description: a11 parameter
- _A2
Type: real
Default: 7.12389106E-001Description: a2 parameter
- _A3
Type: real
Default: 3.61962130E+000Description: a3 parameter
- _A4
Type: real
Default: 4.39417082E+000Description: a4 parameter
- _A5
Type: real
Default: 5.04533456E+000Description: a5 parameter
- _A6
Type: real
Default: 7.86670612E+000Description: a6 parameter
- _A7
Type: real
Default: 0.00000000E+000Description: a7 parameter
- _A8
Type: real
Default: 0.00000000E+000Description: a8 parameter
- _A9
Type: real
Default: 0.00000000E+000Description: a9 parameter
- _ALPHA
Type: real
Default: 1.00000000E+000Description: exact exchange
- _B0
Type: real
Default: 1.10388609E+000Description: b0 parameter
- _B1
Type: real
Default: 8.04763696E+000Description: b1 parameter
- _B10
Type: real
Default: 0.00000000E+000Description: b10 parameter
- _B11
Type: real
Default: 0.00000000E+000Description: b11 parameter
- _B2
Type: real
Default: -7.35362477E-001Description: b2 parameter
- _B3
Type: real
Default: -2.47352755E+000Description: b3 parameter
- _B4
Type: real
Default: -4.73190604E+000Description: b4 parameter
- _B5
Type: real
Default: -5.85025021E+000Description: b5 parameter
- _B6
Type: real
Default: -7.50599753E+000Description: b6 parameter
- _B7
Type: real
Default: 0.00000000E+000Description: b7 parameter
- _B8
Type: real
Default: 0.00000000E+000Description: b8 parameter
- _B9
Type: real
Default: 0.00000000E+000Description: b9 parameter
- _BETA
Type: real
Default: -7.75000000E-001Description: short-range exchange
- _OMEGA
Type: real
Default: 4.00000000E-001Description: range-separation
HYB_MGGA_X_REVSCAN0
revised SCAN hybrid exchange (SCAN0)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _EXX
Type: real
Default: 2.50000000E-001Description: fraction of exact exchange
HYB_MGGA_X_SCAN0
SCAN hybrid exchange (SCAN0)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _EXX
Type: real
Default: 2.50000000E-001Description: fraction of exact exchange
HYB_MGGA_X_TAU_HCTH
Hybrid version of tau-HCTH
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AX
Type: real
Default: 1.50000000E-001Description: Fraction of exact exchange
- _CXL0
Type: real
Default: 8.67350000E-001Description: Local exchange, u^0 coefficient
- _CXL1
Type: real
Default: 3.00800000E-001Description: Local exchange, u^1 coefficient
- _CXL2
Type: real
Default: 1.22080000E+000Description: Local exchange, u^2 coefficient
- _CXL3
Type: real
Default: 1.57400000E-001Description: Local exchange, u^3 coefficient
- _CXNL0
Type: real
Default: -2.30000000E-003Description: Non-local exchange, u^0 coefficient
- _CXNL1
Type: real
Default: -2.84900000E-001Description: Non-local exchange, u^1 coefficient
- _CXNL2
Type: real
Default: 5.41460000E+000Description: Non-local exchange, u^2 coefficient
- _CXNL3
Type: real
Default: -1.09090000E+001Description: 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+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: fraction of full Hartree-Fock exchange
- _BETA
Type: real
Default: -1.00000000E+000Description: fraction of short-range exact exchange
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _DP2
Type: real
Default: 3.61000000E-001Description: dp2 parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
- _OMEGA
Type: real
Default: 3.00000000E-001Description: 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+000Description: Screening parameter
- INTERACTION
Type: real
Default: 1.00000000E+000Description: 0 (exponentially screened) | 1 (soft-Coulomb)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_1D_LOOS
P-F Loos correlation LDA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_2D_AMGB
AMGB (for 2D systems)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_2D_PRM
PRM (for 2D systems)
- N
Type: real
Default: 2.00000000E+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_BJ89
Barbiellini & Jarlborg 89
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -1.86470000E-001Description: a parameter
- _B
Type: real
Default: 1.89173000E+000Description: b parameter
LDA_C_BR78
Brual & Rothstein 78
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -2.89383072E-002Description: a parameter
- _B
Type: real
Default: 2.83884793E-001Description: b parameter
LDA_C_CHACHIYO
Chachiyo simple 2 parameter correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AF
Type: real
Default: -7.77267500E-003Description: af parameter
- _AP
Type: real
Default: -1.55453500E-002Description: ap parameter
- _BF
Type: real
Default: 2.74203609E+001Description: bf parameter
- _BP
Type: real
Default: 2.04562557E+001Description: bp parameter
- _CF
Type: real
Default: 2.74203609E+001Description: cf parameter
- _CP
Type: real
Default: 2.04562557E+001Description: cp parameter
LDA_C_CHACHIYO_MOD
Chachiyo simple 2 parameter correlation with modified spin scaling
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AF
Type: real
Default: -7.77267500E-003Description: af parameter
- _AP
Type: real
Default: -1.55453500E-002Description: ap parameter
- _BF
Type: real
Default: 2.74203609E+001Description: bf parameter
- _BP
Type: real
Default: 2.04562557E+001Description: bp parameter
- _CF
Type: real
Default: 2.74203609E+001Description: cf parameter
- _CP
Type: real
Default: 2.04562557E+001Description: cp parameter
LDA_C_EPC17
epc17(-1): electron-proton correlation 2017
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 2.35000000E+000Description: a
- _B
Type: real
Default: 2.40000000E+000Description: b
- _C
Type: real
Default: 3.20000000E+000Description: c
LDA_C_EPC17_2
epc17-2: electron-proton correlation 2017 for proton affinities
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 2.35000000E+000Description: a
- _B
Type: real
Default: 2.40000000E+000Description: b
- _C
Type: real
Default: 6.60000000E+000Description: c
LDA_C_EPC18_1
epc18-1: electron-proton correlation 2018
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.80000000E+000Description: a
- _B
Type: real
Default: 1.00000000E-001Description: b
- _C
Type: real
Default: 3.00000000E-002Description: c
LDA_C_EPC18_2
epc18-2: electron-proton correlation 2018 for proton affinities
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 3.90000000E+000Description: a
- _B
Type: real
Default: 5.00000000E-001Description: b
- _C
Type: real
Default: 6.00000000E-002Description: c
LDA_C_GK72
Gordon and Kim 1972
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_GL
Gunnarsson & Lundqvist
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0
Type: real
Default: 3.33000000E-002Description: c0 parameter
- _C1
Type: real
Default: 2.03000000E-002Description: c1 parameter
- _R0
Type: real
Default: 1.14000000E+001Description: r0 parameter
- _R1
Type: real
Default: 1.59000000E+001Description: r1 parameter
LDA_C_GOMBAS
Gombas
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_HL
Hedin & Lundqvist
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0
Type: real
Default: 2.25000000E-002Description: c0 parameter
- _C1
Type: real
Default: 2.25000000E-002Description: c1 parameter
- _R0
Type: real
Default: 2.10000000E+001Description: r0 parameter
- _R1
Type: real
Default: 2.10000000E+001Description: r1 parameter
LDA_C_KARASIEV
Karasiev reparameterization of Chachiyo
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AF
Type: real
Default: -7.77267500E-003Description: af parameter
- _AP
Type: real
Default: -1.55453500E-002Description: ap parameter
- _BF
Type: real
Default: 2.83559732E+001Description: bf parameter
- _BP
Type: real
Default: 2.17392245E+001Description: bp parameter
- _CF
Type: real
Default: 2.74203609E+001Description: cf parameter
- _CP
Type: real
Default: 2.04562557E+001Description: cp parameter
LDA_C_KARASIEV_MOD
Karasiev reparameterization of Chachiyo
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AF
Type: real
Default: -7.77267500E-003Description: af parameter
- _AP
Type: real
Default: -1.55453500E-002Description: ap parameter
- _BF
Type: real
Default: 2.83559732E+001Description: bf parameter
- _BP
Type: real
Default: 2.17392245E+001Description: bp parameter
- _CF
Type: real
Default: 2.74203609E+001Description: cf parameter
- _CP
Type: real
Default: 2.04562557E+001Description: cp parameter
LDA_C_LP96
Liu-Parr correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: -6.03000000E-002Description: C1 parameter
- _C2
Type: real
Default: 1.75000000E-002Description: C2 parameter
- _C3
Type: real
Default: -5.30000000E-004Description: C3 parameter
- _C4
Type: real
Default: 0.00000000E+000Description: C4 parameter
LDA_C_LP96_B
Liu-Parr correlation with 4 parameters
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: -5.32000000E-002Description: C1 parameter
- _C2
Type: real
Default: 1.21000000E-002Description: C2 parameter
- _C3
Type: real
Default: -3.00000000E-004Description: C3 parameter
- _C4
Type: real
Default: -7.00000000E-003Description: C4 parameter
LDA_C_MCWEENY
McWeeny 76
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -2.10573826E-001Description: a parameter
- _B
Type: real
Default: 2.03245857E+000Description: b parameter
LDA_C_ML1
Modified LSD (version 1) of Proynov and Salahub
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _FC
Type: real
Default: 2.02600000E-001Description: fc
- _Q
Type: real
Default: 8.40000000E-002Description: q
LDA_C_ML2
Modified LSD (version 2) of Proynov and Salahub
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _FC
Type: real
Default: 2.66000000E-001Description: fc
- _Q
Type: real
Default: 5.00000000E-001Description: q
LDA_C_OB_PW
Ortiz & Ballone (PW parametrization)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 2.64810000E-002Description: alpha10
- _ALPHA1_1
Type: real
Default: 2.24650000E-002Description: alpha11
- _ALPHA1_2
Type: real
Default: 1.11250000E-001Description: alpha12
- _A_0
Type: real
Default: 3.10910000E-002Description: a0
- _A_1
Type: real
Default: 1.55450000E-002Description: a1
- _A_2
Type: real
Default: 1.68870000E-002Description: a2
- _BETA1_0
Type: real
Default: 7.59570000E+000Description: beta10
- _BETA1_1
Type: real
Default: 1.41189000E+001Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 3.58760000E+000Description: beta20
- _BETA2_1
Type: real
Default: 6.19770000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: -4.66470000E-001Description: beta30
- _BETA3_1
Type: real
Default: -5.60430000E-001Description: beta31
- _BETA3_2
Type: real
Default: 8.80260000E-001Description: beta32
- _BETA4_0
Type: real
Default: 1.33540000E-001Description: beta40
- _BETA4_1
Type: real
Default: 1.13130000E-001Description: beta41
- _BETA4_2
Type: real
Default: 4.96710000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992100E+000Description: fz20
- _PP_0
Type: real
Default: 1.00000000E+000Description: pp0
- _PP_1
Type: real
Default: 1.00000000E+000Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_OB_PZ
Ortiz & Ballone (PZ parametrization)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 3.10910000E-002Description: a0 parameter
- _A1
Type: real
Default: 1.55450000E-002Description: a1 parameter
- _B0
Type: real
Default: -4.66440000E-002Description: b0 parameter
- _B1
Type: real
Default: -2.55990000E-002Description: b1 parameter
- _BETA10
Type: real
Default: 5.63710000E-001Description: beta10 parameter
- _BETA11
Type: real
Default: 1.11846000E+000Description: beta11 parameter
- _BETA20
Type: real
Default: 2.73580000E-001Description: beta20 parameter
- _BETA21
Type: real
Default: 1.87970000E-001Description: beta21 parameter
- _C0
Type: real
Default: 4.19000000E-003Description: c0 parameter
- _C1
Type: real
Default: 3.29000000E-003Description: c1 parameter
- _D0
Type: real
Default: -9.83000000E-003Description: d0 parameter
- _D1
Type: real
Default: -3.00000000E-003Description: d1 parameter
- _GAMMA0
Type: real
Default: -1.03756000E-001Description: gamma0 parameter
- _GAMMA1
Type: real
Default: -6.59510000E-002Description: gamma1 parameter
LDA_C_OW
Optimized Wigner
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -9.34969508E-002Description: a parameter
- _B
Type: real
Default: 1.77750857E+000Description: b parameter
LDA_C_OW_LYP
Wigner with corresponding LYP parameters
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -8.74178715E-002Description: a parameter
- _B
Type: real
Default: 1.77750857E+000Description: b parameter
LDA_C_PK09
Proynov and Kong 2009
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_PMGB06
Long-range LDA correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.00000000E-001Description: screening parameter
LDA_C_PW
Perdew & Wang
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 2.13700000E-001Description: alpha10
- _ALPHA1_1
Type: real
Default: 2.05480000E-001Description: alpha11
- _ALPHA1_2
Type: real
Default: 1.11250000E-001Description: alpha12
- _A_0
Type: real
Default: 3.10910000E-002Description: a0
- _A_1
Type: real
Default: 1.55450000E-002Description: a1
- _A_2
Type: real
Default: 1.68870000E-002Description: a2
- _BETA1_0
Type: real
Default: 7.59570000E+000Description: beta10
- _BETA1_1
Type: real
Default: 1.41189000E+001Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 3.58760000E+000Description: beta20
- _BETA2_1
Type: real
Default: 6.19770000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: 1.63820000E+000Description: beta30
- _BETA3_1
Type: real
Default: 3.36620000E+000Description: beta31
- _BETA3_2
Type: real
Default: 8.80260000E-001Description: beta32
- _BETA4_0
Type: real
Default: 4.92940000E-001Description: beta40
- _BETA4_1
Type: real
Default: 6.25170000E-001Description: beta41
- _BETA4_2
Type: real
Default: 4.96710000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992100E+000Description: fz20
- _PP_0
Type: real
Default: 1.00000000E+000Description: pp0
- _PP_1
Type: real
Default: 1.00000000E+000Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_PW_ERF
Short ranged correlation LDA (erfc)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- SHORT_RANGE_OMEGA
Type: real
Default: 5.00000000E-001Description: short-range screening parameter
LDA_C_PW_MOD
Perdew & Wang (modified)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 2.13700000E-001Description: alpha10
- _ALPHA1_1
Type: real
Default: 2.05480000E-001Description: alpha11
- _ALPHA1_2
Type: real
Default: 1.11250000E-001Description: alpha12
- _A_0
Type: real
Default: 3.10907000E-002Description: a0
- _A_1
Type: real
Default: 1.55453500E-002Description: a1
- _A_2
Type: real
Default: 1.68869000E-002Description: a2
- _BETA1_0
Type: real
Default: 7.59570000E+000Description: beta10
- _BETA1_1
Type: real
Default: 1.41189000E+001Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 3.58760000E+000Description: beta20
- _BETA2_1
Type: real
Default: 6.19770000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: 1.63820000E+000Description: beta30
- _BETA3_1
Type: real
Default: 3.36620000E+000Description: beta31
- _BETA3_2
Type: real
Default: 8.80260000E-001Description: beta32
- _BETA4_0
Type: real
Default: 4.92940000E-001Description: beta40
- _BETA4_1
Type: real
Default: 6.25170000E-001Description: beta41
- _BETA4_2
Type: real
Default: 4.96710000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992093E+000Description: fz20
- _PP_0
Type: real
Default: 1.00000000E+000Description: pp0
- _PP_1
Type: real
Default: 1.00000000E+000Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_PW_RPA
Perdew & Wang (fit to the RPA energy)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 8.24770000E-002Description: alpha10
- _ALPHA1_1
Type: real
Default: 3.53740000E-002Description: alpha11
- _ALPHA1_2
Type: real
Default: 2.88290000E-002Description: alpha12
- _A_0
Type: real
Default: 3.10910000E-002Description: a0
- _A_1
Type: real
Default: 1.55450000E-002Description: a1
- _A_2
Type: real
Default: 1.68870000E-002Description: a2
- _BETA1_0
Type: real
Default: 5.14860000E+000Description: beta10
- _BETA1_1
Type: real
Default: 6.48690000E+000Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 1.64830000E+000Description: beta20
- _BETA2_1
Type: real
Default: 1.30830000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: 2.36470000E-001Description: beta30
- _BETA3_1
Type: real
Default: 1.51800000E-001Description: beta31
- _BETA3_2
Type: real
Default: 4.79900000E-001Description: beta32
- _BETA4_0
Type: real
Default: 2.06140000E-001Description: beta40
- _BETA4_1
Type: real
Default: 8.23490000E-002Description: beta41
- _BETA4_2
Type: real
Default: 1.22790000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992100E+000Description: fz20
- _PP_0
Type: real
Default: 7.50000000E-001Description: pp0
- _PP_1
Type: real
Default: 7.50000000E-001Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_PZ
Perdew & Zunger
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 3.11000000E-002Description: a0 parameter
- _A1
Type: real
Default: 1.55500000E-002Description: a1 parameter
- _B0
Type: real
Default: -4.80000000E-002Description: b0 parameter
- _B1
Type: real
Default: -2.69000000E-002Description: b1 parameter
- _BETA10
Type: real
Default: 1.05290000E+000Description: beta10 parameter
- _BETA11
Type: real
Default: 1.39810000E+000Description: beta11 parameter
- _BETA20
Type: real
Default: 3.33400000E-001Description: beta20 parameter
- _BETA21
Type: real
Default: 2.61100000E-001Description: beta21 parameter
- _C0
Type: real
Default: 2.00000000E-003Description: c0 parameter
- _C1
Type: real
Default: 7.00000000E-004Description: c1 parameter
- _D0
Type: real
Default: -1.16000000E-002Description: d0 parameter
- _D1
Type: real
Default: -4.80000000E-003Description: d1 parameter
- _GAMMA0
Type: real
Default: -1.42300000E-001Description: gamma0 parameter
- _GAMMA1
Type: real
Default: -8.43000000E-002Description: gamma1 parameter
LDA_C_PZ_MOD
Perdew & Zunger (Modified)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 3.11000000E-002Description: a0 parameter
- _A1
Type: real
Default: 1.55500000E-002Description: a1 parameter
- _B0
Type: real
Default: -4.80000000E-002Description: b0 parameter
- _B1
Type: real
Default: -2.69000000E-002Description: b1 parameter
- _BETA10
Type: real
Default: 1.05290000E+000Description: beta10 parameter
- _BETA11
Type: real
Default: 1.39810000E+000Description: beta11 parameter
- _BETA20
Type: real
Default: 3.33400000E-001Description: beta20 parameter
- _BETA21
Type: real
Default: 2.61100000E-001Description: beta21 parameter
- _C0
Type: real
Default: 2.01915194E-003Description: c0 parameter
- _C1
Type: real
Default: 6.92551213E-004Description: c1 parameter
- _D0
Type: real
Default: -1.16320664E-002Description: d0 parameter
- _D1
Type: real
Default: -4.80126354E-003Description: d1 parameter
- _GAMMA0
Type: real
Default: -1.42300000E-001Description: gamma0 parameter
- _GAMMA1
Type: real
Default: -8.43000000E-002Description: gamma1 parameter
LDA_C_RC04
Ragot-Cortona
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_RPA
Random Phase Approximation (RPA)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_RPAF
Random Phase Approximation based Functional (RPAF)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_RPW92
Ruggeri, Rios, and Alavi restricted fit
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 2.13700000E-001Description: alpha10
- _ALPHA1_1
Type: real
Default: 2.66529000E-001Description: alpha11
- _ALPHA1_2
Type: real
Default: 1.11250000E-001Description: alpha12
- _A_0
Type: real
Default: 3.10907000E-002Description: a0
- _A_1
Type: real
Default: 1.55453500E-002Description: a1
- _A_2
Type: real
Default: 1.68869000E-002Description: a2
- _BETA1_0
Type: real
Default: 7.59570000E+000Description: beta10
- _BETA1_1
Type: real
Default: 1.41189000E+001Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 3.58760000E+000Description: beta20
- _BETA2_1
Type: real
Default: 6.19770000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: 1.63820000E+000Description: beta30
- _BETA3_1
Type: real
Default: 4.86059000E+000Description: beta31
- _BETA3_2
Type: real
Default: 8.80260000E-001Description: beta32
- _BETA4_0
Type: real
Default: 4.92940000E-001Description: beta40
- _BETA4_1
Type: real
Default: 7.50188000E-001Description: beta41
- _BETA4_2
Type: real
Default: 4.96710000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992093E+000Description: fz20
- _PP_0
Type: real
Default: 1.00000000E+000Description: pp0
- _PP_1
Type: real
Default: 1.00000000E+000Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_UPW92
Ruggeri, Rios, and Alavi unrestricted fit
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA1_0
Type: real
Default: 2.27012000E-001Description: alpha10
- _ALPHA1_1
Type: real
Default: 2.64193000E-001Description: alpha11
- _ALPHA1_2
Type: real
Default: 1.11250000E-001Description: alpha12
- _A_0
Type: real
Default: 3.10907000E-002Description: a0
- _A_1
Type: real
Default: 1.55453500E-002Description: a1
- _A_2
Type: real
Default: 1.68869000E-002Description: a2
- _BETA1_0
Type: real
Default: 7.59570000E+000Description: beta10
- _BETA1_1
Type: real
Default: 1.41189000E+001Description: beta11
- _BETA1_2
Type: real
Default: 1.03570000E+001Description: beta12
- _BETA2_0
Type: real
Default: 3.58760000E+000Description: beta20
- _BETA2_1
Type: real
Default: 6.19770000E+000Description: beta21
- _BETA2_2
Type: real
Default: 3.62310000E+000Description: beta22
- _BETA3_0
Type: real
Default: 1.76522000E+000Description: beta30
- _BETA3_1
Type: real
Default: 4.78287000E+000Description: beta31
- _BETA3_2
Type: real
Default: 8.80260000E-001Description: beta32
- _BETA4_0
Type: real
Default: 5.23918000E-001Description: beta40
- _BETA4_1
Type: real
Default: 7.50424000E-001Description: beta41
- _BETA4_2
Type: real
Default: 4.96710000E-001Description: beta42
- _FZ20
Type: real
Default: 1.70992093E+000Description: fz20
- _PP_0
Type: real
Default: 1.00000000E+000Description: pp0
- _PP_1
Type: real
Default: 1.00000000E+000Description: pp1
- _PP_2
Type: real
Default: 1.00000000E+000Description: pp2
LDA_C_VBH
von Barth & Hedin
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0
Type: real
Default: 2.52000000E-002Description: c0 parameter
- _C1
Type: real
Default: 1.27000000E-002Description: c1 parameter
- _R0
Type: real
Default: 3.00000000E+001Description: r0 parameter
- _R1
Type: real
Default: 7.50000000E+001Description: r1 parameter
LDA_C_VWN
Vosko, Wilk & Nusair (VWN5)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_VWN_1
Vosko, Wilk & Nusair (VWN1)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_VWN_2
Vosko, Wilk & Nusair (VWN2)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_VWN_3
Vosko, Wilk & Nusair (VWN3)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_VWN_4
Vosko, Wilk & Nusair (VWN4)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_VWN_RPA
Vosko, Wilk & Nusair (VWN5_RPA)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_W20
Xie, Wu, and Zhao interpolation ansatz without fitting parameters
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_C_WIGNER
Wigner
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -4.40000000E-001Description: a parameter
- _B
Type: real
Default: 7.80000000E+000Description: b parameter
LDA_C_XALPHA
Slater’s Xalpha
- ALPHA
Type: real
Default: 1.00000000E+000Description: X-alpha multiplicative parameter
- SCALE
Type: real
Default: 1.00000000E+000Description: 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+000Description: 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+000Description: Scales this functional
LDA_K_LP96
Liu-Parr kinetic
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 3.77700000E-002Description: C1 parameter
- _C2
Type: real
Default: -1.00200000E-002Description: C2 parameter
- _C3
Type: real
Default: 3.90000000E-004Description: C3 parameter
- _C4
Type: real
Default: 0.00000000E+000Description: C4 parameter
LDA_K_LP96_B
Liu-Parr kinetic with 4 parameters
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 5.32000000E-002Description: C1 parameter
- _C2
Type: real
Default: -2.42000000E-002Description: C2 parameter
- _C3
Type: real
Default: 9.00000000E-004Description: C3 parameter
- _C4
Type: real
Default: 2.80000000E-002Description: C4 parameter
LDA_K_TF
Thomas-Fermi kinetic energy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_K_ZLP
Wigner including kinetic energy contribution
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X
Slater exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_1D_EHWLRG_1
LDA constructed from slab-like systems of 1 electron
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_1D_EHWLRG_2
LDA constructed from slab-like systems of 2 electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_1D_EHWLRG_3
LDA constructed from slab-like systems of 3 electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_CORRKSDT
Corrected KSDT by Karasiev, Dufty and Trickey
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- T
Type: real
Default: 0.00000000E+000Description: Temperature
LDA_XC_GDSMFB
Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- T
Type: real
Default: 0.00000000E+000Description: Temperature
LDA_XC_KSDT
Karasiev, Sjostrom, Dufty & Trickey
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- T
Type: real
Default: 0.00000000E+000Description: Temperature
LDA_XC_LP_A
Lee-Parr reparametrization A
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -5.35114333E-001Description: a parameter
- _B
Type: real
Default: 0.00000000E+000Description: b parameter
LDA_XC_LP_B
Lee-Parr reparametrization B
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: -5.62037545E-001Description: a parameter
- _B
Type: real
Default: 1.36396462E-002Description: b parameter
LDA_XC_TETER93
Teter 93
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_TH_FL
Tozer and Handy v. FL
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _W_0
Type: real
Default: -1.06141000E+000Description: w[0]
- _W_1
Type: real
Default: 8.98203000E-001Description: w[1]
- _W_2
Type: real
Default: -1.34439000E+000Description: w[2]
- _W_3
Type: real
Default: 3.02369000E-001Description: w[3]
LDA_XC_TIH
Neural network LDA from Tozer et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_XC_ZLP
Zhao, Levy & Parr, Eq. (20)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_1D_EXPONENTIAL
Exchange in 1D for an exponentially screened interaction
- BETA
Type: real
Default: 1.00000000E+000Description: Parameter of the exponential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_1D_SOFT
Exchange in 1D for an soft-Coulomb interaction
- BETA
Type: real
Default: 1.00000000E+000Description: Parameter of the exponential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_2D
Slater exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_ERF
Short-range LDA exchange with error function kernel (erfc)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.00000000E-001Description: screening parameter
LDA_X_RAE
Rae self-energy corrected exchange
- N
Type: real
Default: 1.00000000E+000Description: Number of electrons
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_REL
Slater exchange with relativistic corrections
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
LDA_X_SLOC
simple local model for Slater potential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.67000000E+000Description: Prefactor
- _B
Type: real
Default: 3.00000000E-001Description: Exponent
LDA_X_T_SLOC
SLOC reparametrization for band gaps
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.77500000E+000Description: Prefactor
- _B
Type: real
Default: 2.60000000E-001Description: Exponent
LDA_X_YUKAWA
Short-range LDA exchange with Yukawa attenuation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _OMEGA
Type: real
Default: 3.00000000E-001Description: screening parameter
LYP
Uses the LYP functional
- SCALE_C
Type: real
Default: 1.00000000E+000Description: scales the correlation part of the functional
LYP_ADIABATIC
Uses the LYP correlation functional in an adiabatic fashion
- LAMBDA
Type: real
Default: 1.00000000E+000Description: Defines the parameter of the adiabatic curve.
MGGA_C_B88
Meta-GGA correlation by Becke
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_B94
Becke 1994 meta-GGA correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CAB
Type: real
Default: 6.30000000E-001Description: cab
- _CSS
Type: real
Default: 8.80000000E-001Description: css
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
MGGA_C_BC95
Becke correlation 95
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COPP
Type: real
Default: 3.10000000E-003Description: Opposite spin
- _CSS
Type: real
Default: 3.80000000E-002Description: Parallel spin
MGGA_C_CC
Self-interaction corrected correlation functional by Schmidt et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_CCALDA
Iso-orbital corrected LDA correlation by Lebeda et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C
Type: real
Default: 1.00000000E+004Description: c
MGGA_C_CF22D
Minnesota CF22D correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 8.73863376E-001Description: a0
- _A1
Type: real
Default: 7.80661420E-002Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 6.57655026E+000Description: a2
- _A3
Type: real
Default: -1.12603015E+000Description: a3
- _A4
Type: real
Default: -3.24479789E+000Description: a4
- _A5
Type: real
Default: -2.18609084E+000Description: a5
- _A6
Type: real
Default: -3.48913504E+000Description: a6
- _A7
Type: real
Default: 3.09068972E+000Description: a7
- _A8
Type: real
Default: 3.86659247E+000Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 8.28203832E-001Description: b0
- _B1
Type: real
Default: -2.51870720E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: 1.04368063E+001Description: b2
- _B3
Type: real
Default: 3.58826708E+000Description: b3
- _B4
Type: real
Default: -5.78940414E+000Description: b4
- _B5
Type: real
Default: 3.35356021E+000Description: b5
- _B6
Type: real
Default: -2.43238438E+000Description: b6
- _B7
Type: real
Default: -1.14718333E+000Description: b7
- _B8
Type: real
Default: 2.99131605E+000Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_CS
Colle and Salvetti
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_DLDF
Dispersionless Density Functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CAB0
Type: real
Default: 1.00000000E+000Description: cab0
- _CAB1
Type: real
Default: 5.95153080E+000Description: cab1
- _CAB2
Type: real
Default: -1.11602877E+001Description: cab2
- _CAB3
Type: real
Default: 0.00000000E+000Description: cab3
- _CAB4
Type: real
Default: 0.00000000E+000Description: cab4
- _CSS0
Type: real
Default: 1.00000000E+000Description: css0
- _CSS1
Type: real
Default: -2.59608970E+000Description: css1
- _CSS2
Type: real
Default: 2.22337930E+000Description: css2
- _CSS3
Type: real
Default: 0.00000000E+000Description: css3
- _CSS4
Type: real
Default: 0.00000000E+000Description: css4
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_HLTAPW
Half-and-half meta-LDAized PW correlation by Lehtola and Marques
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _LTAFRAC
Type: real
Default: 5.00000000E-001Description: Fraction of LTA density
MGGA_C_KCIS
Krieger, Chen, Iafrate, and Savin
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_KCISK
Krieger, Chen, and Kurth
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_LAK
Lebeda-Aschebrock-Kummel meta-GGA correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_M05
Minnesota M05 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CAB0
Type: real
Default: 1.00000000E+000Description: cab0
- _CAB1
Type: real
Default: 3.78569000E+000Description: cab1
- _CAB2
Type: real
Default: -1.41526100E+001Description: cab2
- _CAB3
Type: real
Default: -7.46589000E+000Description: cab3
- _CAB4
Type: real
Default: 1.79449100E+001Description: cab4
- _CSS0
Type: real
Default: 1.00000000E+000Description: css0
- _CSS1
Type: real
Default: 3.77344000E+000Description: css1
- _CSS2
Type: real
Default: -2.60446300E+001Description: css2
- _CSS3
Type: real
Default: 3.06991300E+001Description: css3
- _CSS4
Type: real
Default: -9.22695000E+000Description: css4
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M05_2X
Minnesota M05-2X correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CAB0
Type: real
Default: 1.00000000E+000Description: cab0
- _CAB1
Type: real
Default: 1.09297000E+000Description: cab1
- _CAB2
Type: real
Default: -3.79171000E+000Description: cab2
- _CAB3
Type: real
Default: 2.82810000E+000Description: cab3
- _CAB4
Type: real
Default: -1.05890900E+001Description: cab4
- _CSS0
Type: real
Default: 1.00000000E+000Description: css0
- _CSS1
Type: real
Default: -3.05430000E+000Description: css1
- _CSS2
Type: real
Default: 7.61854000E+000Description: css2
- _CSS3
Type: real
Default: 1.47665000E+000Description: css3
- _CSS4
Type: real
Default: -1.19236500E+001Description: css4
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M06
Minnesota M06 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 3.74153900E+000Description: cab0
- _CAB1
Type: real
Default: 2.18709800E+002Description: cab1
- _CAB2
Type: real
Default: -4.53125200E+002Description: cab2
- _CAB3
Type: real
Default: 2.93647900E+002Description: cab3
- _CAB4
Type: real
Default: -6.28747000E+001Description: cab4
- _CSS0
Type: real
Default: 5.09405500E-001Description: css0
- _CSS1
Type: real
Default: -1.49108500E+000Description: css1
- _CSS2
Type: real
Default: 1.72392200E+001Description: css2
- _CSS3
Type: real
Default: -3.85901800E+001Description: css3
- _CSS4
Type: real
Default: 2.84504400E+001Description: css4
- _DAB0
Type: real
Default: -2.74153900E+000Description: dab0
- _DAB1
Type: real
Default: -6.72011300E-001Description: dab1
- _DAB2
Type: real
Default: -7.93268800E-002Description: dab2
- _DAB3
Type: real
Default: 1.91868100E-003Description: dab3
- _DAB4
Type: real
Default: -2.03290200E-003Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: 4.90594500E-001Description: dss0
- _DSS1
Type: real
Default: -1.43734800E-001Description: dss1
- _DSS2
Type: real
Default: 2.35782400E-001Description: dss2
- _DSS3
Type: real
Default: 1.87101500E-003Description: dss3
- _DSS4
Type: real
Default: -3.78896300E-003Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M06_2X
Minnesota M06-2X correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 8.83359600E-001Description: cab0
- _CAB1
Type: real
Default: 3.35797200E+001Description: cab1
- _CAB2
Type: real
Default: -7.04354800E+001Description: cab2
- _CAB3
Type: real
Default: 4.97827100E+001Description: cab3
- _CAB4
Type: real
Default: -1.85289100E+001Description: cab4
- _CSS0
Type: real
Default: 3.09785500E-001Description: css0
- _CSS1
Type: real
Default: -5.52864200E+000Description: css1
- _CSS2
Type: real
Default: 1.34742000E+001Description: css2
- _CSS3
Type: real
Default: -3.21362300E+001Description: css3
- _CSS4
Type: real
Default: 2.84674200E+001Description: css4
- _DAB0
Type: real
Default: 1.16640400E-001Description: dab0
- _DAB1
Type: real
Default: -9.12084700E-002Description: dab1
- _DAB2
Type: real
Default: -6.72618900E-002Description: dab2
- _DAB3
Type: real
Default: 6.72058000E-005Description: dab3
- _DAB4
Type: real
Default: 8.44801100E-004Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: 6.90214500E-001Description: dss0
- _DSS1
Type: real
Default: 9.84720400E-002Description: dss1
- _DSS2
Type: real
Default: 2.21479700E-001Description: dss2
- _DSS3
Type: real
Default: -1.96826400E-003Description: dss3
- _DSS4
Type: real
Default: -6.77547900E-003Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M06_HF
Minnesota M06-HF correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 1.67463400E+000Description: cab0
- _CAB1
Type: real
Default: 5.73201700E+001Description: cab1
- _CAB2
Type: real
Default: 5.95541600E+001Description: cab2
- _CAB3
Type: real
Default: -2.31100700E+002Description: cab3
- _CAB4
Type: real
Default: 1.25519900E+002Description: cab4
- _CSS0
Type: real
Default: 1.02325400E-001Description: css0
- _CSS1
Type: real
Default: -2.45378300E+000Description: css1
- _CSS2
Type: real
Default: 2.91318000E+001Description: css2
- _CSS3
Type: real
Default: -3.49435800E+001Description: css3
- _CSS4
Type: real
Default: 2.31595500E+001Description: css4
- _DAB0
Type: real
Default: -6.74633800E-001Description: dab0
- _DAB1
Type: real
Default: -1.53400200E-001Description: dab1
- _DAB2
Type: real
Default: -9.02152100E-002Description: dab2
- _DAB3
Type: real
Default: -1.29203700E-003Description: dab3
- _DAB4
Type: real
Default: -2.35298300E-004Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: 8.97674600E-001Description: dss0
- _DSS1
Type: real
Default: -2.34583000E-001Description: dss1
- _DSS2
Type: real
Default: 2.36817300E-001Description: dss2
- _DSS3
Type: real
Default: -9.91389000E-004Description: dss3
- _DSS4
Type: real
Default: -1.14616500E-002Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M06_L
Minnesota M06-L correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 6.04237400E-001Description: cab0
- _CAB1
Type: real
Default: 1.77678300E+002Description: cab1
- _CAB2
Type: real
Default: -2.51325200E+002Description: cab2
- _CAB3
Type: real
Default: 7.63517300E+001Description: cab3
- _CAB4
Type: real
Default: -1.25569900E+001Description: cab4
- _CSS0
Type: real
Default: 5.34946600E-001Description: css0
- _CSS1
Type: real
Default: 5.39662000E-001Description: css1
- _CSS2
Type: real
Default: -3.16121700E+001Description: css2
- _CSS3
Type: real
Default: 5.14959200E+001Description: css3
- _CSS4
Type: real
Default: -2.91961300E+001Description: css4
- _DAB0
Type: real
Default: 3.95762600E-001Description: dab0
- _DAB1
Type: real
Default: -5.61454600E-001Description: dab1
- _DAB2
Type: real
Default: 1.40396300E-002Description: dab2
- _DAB3
Type: real
Default: 9.83144200E-004Description: dab3
- _DAB4
Type: real
Default: -3.57717600E-003Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: 4.65053400E-001Description: dss0
- _DSS1
Type: real
Default: 1.61758900E-001Description: dss1
- _DSS2
Type: real
Default: 1.83365700E-001Description: dss2
- _DSS3
Type: real
Default: 4.69210000E-004Description: dss3
- _DSS4
Type: real
Default: -4.99057300E-003Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M06_SX
Minnesota M06-SX correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 1.63738167E-001Description: cab0
- _CAB1
Type: real
Default: -4.36481171E-001Description: cab1
- _CAB2
Type: real
Default: -1.90232628E+000Description: cab2
- _CAB3
Type: real
Default: -1.42432903E+000Description: cab3
- _CAB4
Type: real
Default: -9.05909137E-001Description: cab4
- _CSS0
Type: real
Default: 1.17575011E+000Description: css0
- _CSS1
Type: real
Default: 6.58083497E-001Description: css1
- _CSS2
Type: real
Default: -2.78913775E+000Description: css2
- _CSS3
Type: real
Default: -1.18597602E+000Description: css3
- _CSS4
Type: real
Default: 1.16439928E+000Description: css4
- _DAB0
Type: real
Default: 7.40594620E-001Description: dab0
- _DAB1
Type: real
Default: 1.23306511E-002Description: dab1
- _DAB2
Type: real
Default: -1.88253422E-002Description: dab2
- _DAB3
Type: real
Default: 0.00000000E+000Description: dab3
- _DAB4
Type: real
Default: 0.00000000E+000Description: dab4
- _DAB5
Type: real
Default: 4.87276242E-004Description: dab5
- _DSS0
Type: real
Default: 8.17322574E-002Description: dss0
- _DSS1
Type: real
Default: -2.88531086E-002Description: dss1
- _DSS2
Type: real
Default: 9.05917735E-002Description: dss2
- _DSS3
Type: real
Default: 0.00000000E+000Description: dss3
- _DSS4
Type: real
Default: 0.00000000E+000Description: dss4
- _DSS5
Type: real
Default: -4.86297499E-004Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_M08_HX
Minnesota M08 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0
- _A1
Type: real
Default: -4.06613870E-001Description: a1
- _A10
Type: real
Default: -1.12974030E+002Description: a10
- _A11
Type: real
Default: 3.36293120E+002Description: a11
- _A2
Type: real
Default: -3.32325300E+000Description: a2
- _A3
Type: real
Default: 1.55409800E+000Description: a3
- _A4
Type: real
Default: 4.42480330E+001Description: a4
- _A5
Type: real
Default: -8.43519300E+001Description: a5
- _A6
Type: real
Default: -1.19555810E+002Description: a6
- _A7
Type: real
Default: 3.91470810E+002Description: a7
- _A8
Type: real
Default: 1.83638510E+002Description: a8
- _A9
Type: real
Default: -6.32682230E+002Description: a9
- _B0
Type: real
Default: 1.38123340E+000Description: b0
- _B1
Type: real
Default: -2.46838060E+000Description: b1
- _B10
Type: real
Default: -4.34308130E+002Description: b10
- _B11
Type: real
Default: 5.66279640E+001Description: b11
- _B2
Type: real
Default: -1.19015010E+001Description: b2
- _B3
Type: real
Default: -5.41126670E+001Description: b3
- _B4
Type: real
Default: 1.00558460E+001Description: b4
- _B5
Type: real
Default: 1.48006870E+002Description: b5
- _B6
Type: real
Default: 1.15614200E+002Description: b6
- _B7
Type: real
Default: 2.55918150E+002Description: b7
- _B8
Type: real
Default: 2.13207720E+002Description: b8
- _B9
Type: real
Default: -4.84120670E+002Description: b9
MGGA_C_M08_SO
Minnesota M08-SO correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0
- _A1
Type: real
Default: 0.00000000E+000Description: a1
- _A10
Type: real
Default: -1.96384250E+002Description: a10
- _A11
Type: real
Default: 1.18814590E+002Description: a11
- _A2
Type: real
Default: -3.99808860E+000Description: a2
- _A3
Type: real
Default: 1.29823400E+001Description: a3
- _A4
Type: real
Default: 1.01175070E+002Description: a4
- _A5
Type: real
Default: -8.95419840E+001Description: a5
- _A6
Type: real
Default: -3.56402420E+002Description: a6
- _A7
Type: real
Default: 2.06988030E+002Description: a7
- _A8
Type: real
Default: 4.60377800E+002Description: a8
- _A9
Type: real
Default: -2.45105590E+002Description: a9
- _B0
Type: real
Default: 1.00000000E+000Description: b0
- _B1
Type: real
Default: -4.41174030E+000Description: b1
- _B10
Type: real
Default: 5.66763000E+001Description: b10
- _B11
Type: real
Default: 3.16737460E+002Description: b11
- _B2
Type: real
Default: -6.41286220E+000Description: b2
- _B3
Type: real
Default: 4.75836350E+001Description: b3
- _B4
Type: real
Default: 1.86300530E+002Description: b4
- _B5
Type: real
Default: -1.28007840E+002Description: b5
- _B6
Type: real
Default: -5.53852580E+002Description: b6
- _B7
Type: real
Default: 1.38737270E+002Description: b7
- _B8
Type: real
Default: 4.16465370E+002Description: b8
- _B9
Type: real
Default: -2.66265770E+002Description: b9
MGGA_C_M11
Minnesota M11 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0
- _A1
Type: real
Default: 0.00000000E+000Description: a1
- _A10
Type: real
Default: -9.18410670E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: -3.89332500E+000Description: a2
- _A3
Type: real
Default: -2.16884550E+000Description: a3
- _A4
Type: real
Default: 9.34972000E+000Description: a4
- _A5
Type: real
Default: -1.98451400E+001Description: a5
- _A6
Type: real
Default: 2.34552530E+000Description: a6
- _A7
Type: real
Default: 7.92465130E+001Description: a7
- _A8
Type: real
Default: 9.60427570E+000Description: a8
- _A9
Type: real
Default: -6.78567190E+001Description: a9
- _B0
Type: real
Default: 7.22397980E-001Description: b0
- _B1
Type: real
Default: 4.37305640E-001Description: b1
- _B10
Type: real
Default: -1.14598680E+002Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: -1.60888090E+001Description: b2
- _B3
Type: real
Default: -6.55424370E+001Description: b3
- _B4
Type: real
Default: 3.20572300E+001Description: b4
- _B5
Type: real
Default: 1.86178880E+002Description: b5
- _B6
Type: real
Default: 2.04834680E+001Description: b6
- _B7
Type: real
Default: -7.08537390E+001Description: b7
- _B8
Type: real
Default: 4.44839150E+001Description: b8
- _B9
Type: real
Default: -9.44847470E+001Description: b9
MGGA_C_M11_L
Minnesota M11-L correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0
- _A1
Type: real
Default: 0.00000000E+000Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 2.75088000E+000Description: a2
- _A3
Type: real
Default: -1.56228700E+001Description: a3
- _A4
Type: real
Default: 9.36338100E+000Description: a4
- _A5
Type: real
Default: 2.14102400E+001Description: a5
- _A6
Type: real
Default: -1.42497500E+001Description: a6
- _A7
Type: real
Default: -1.13471200E+001Description: a7
- _A8
Type: real
Default: 1.02236500E+001Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 1.00000000E+000Description: b0
- _B1
Type: real
Default: -9.08206000E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: 6.13468200E+000Description: b2
- _B3
Type: real
Default: -1.33321600E+001Description: b3
- _B4
Type: real
Default: -1.46411500E+001Description: b4
- _B5
Type: real
Default: 1.71314300E+001Description: b5
- _B6
Type: real
Default: 2.48073800E+000Description: b6
- _B7
Type: real
Default: -1.00703600E+001Description: b7
- _B8
Type: real
Default: -1.11752100E-001Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_MN12_L
Minnesota MN12-L correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 8.84461000E-001Description: a0
- _A1
Type: real
Default: -2.20227900E-001Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 5.70137200E+000Description: a2
- _A3
Type: real
Default: -2.56237800E+000Description: a3
- _A4
Type: real
Default: -9.64682700E-001Description: a4
- _A5
Type: real
Default: 1.98218300E-001Description: a5
- _A6
Type: real
Default: 1.01997600E+001Description: a6
- _A7
Type: real
Default: 9.78935200E-001Description: a7
- _A8
Type: real
Default: -1.51272200E+000Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 5.32394800E-001Description: b0
- _B1
Type: real
Default: -5.83190900E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: 3.88238600E+000Description: b2
- _B3
Type: real
Default: 5.87848800E+000Description: b3
- _B4
Type: real
Default: 1.49322800E+001Description: b4
- _B5
Type: real
Default: -1.37463600E+001Description: b5
- _B6
Type: real
Default: -8.49232700E+000Description: b6
- _B7
Type: real
Default: -2.48654800E+000Description: b7
- _B8
Type: real
Default: -1.82234600E+001Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_MN12_SX
Minnesota MN12-SX correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 7.17116100E-001Description: a0
- _A1
Type: real
Default: -2.38091400E+000Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 5.79356500E+000Description: a2
- _A3
Type: real
Default: -1.24362400E+000Description: a3
- _A4
Type: real
Default: 1.36492000E+001Description: a4
- _A5
Type: real
Default: -2.11081200E+001Description: a5
- _A6
Type: real
Default: -1.59876700E+001Description: a6
- _A7
Type: real
Default: 1.42920800E+001Description: a7
- _A8
Type: real
Default: 6.14919100E+000Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 4.66369900E-001Description: b0
- _B1
Type: real
Default: -9.11068500E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: 8.70505100E+000Description: b2
- _B3
Type: real
Default: -1.81394900E+000Description: b3
- _B4
Type: real
Default: -4.14721100E-001Description: b4
- _B5
Type: real
Default: -1.02152700E+001Description: b5
- _B6
Type: real
Default: 8.24027000E-001Description: b6
- _B7
Type: real
Default: 4.99381500E+000Description: b7
- _B8
Type: real
Default: -2.56393000E+001Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_MN15
Minnesota MN15 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.09325075E+000Description: a0
- _A1
Type: real
Default: -2.69735037E-001Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 6.36899761E+000Description: a2
- _A3
Type: real
Default: -2.45337101E-001Description: a3
- _A4
Type: real
Default: -1.58710344E+000Description: a4
- _A5
Type: real
Default: 1.24698862E-001Description: a5
- _A6
Type: real
Default: 1.60581986E+000Description: a6
- _A7
Type: real
Default: 4.66206031E-001Description: a7
- _A8
Type: real
Default: 3.48497865E+000Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 1.42742499E+000Description: b0
- _B1
Type: real
Default: -3.57883682E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: 7.39872755E+000Description: b2
- _B3
Type: real
Default: 3.92781056E+000Description: b3
- _B4
Type: real
Default: 2.78980464E+000Description: b4
- _B5
Type: real
Default: 4.98832046E+000Description: b5
- _B6
Type: real
Default: 3.07946432E+000Description: b6
- _B7
Type: real
Default: 3.52163686E+000Description: b7
- _B8
Type: real
Default: 4.76967199E+000Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_MN15_L
Minnesota MN15-L correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 9.52058087E-001Description: a0
- _A1
Type: real
Default: -7.56954364E-001Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: 5.67739609E+000Description: a2
- _A3
Type: real
Default: -5.01710478E+000Description: a3
- _A4
Type: real
Default: -5.10654071E+000Description: a4
- _A5
Type: real
Default: -4.81205333E+000Description: a5
- _A6
Type: real
Default: 3.39764009E+000Description: a6
- _A7
Type: real
Default: 1.98004152E+000Description: a7
- _A8
Type: real
Default: 1.01231046E+001Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 8.19504932E-001Description: b0
- _B1
Type: real
Default: -7.68935891E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: -7.05326630E-001Description: b2
- _B3
Type: real
Default: -6.00096421E-001Description: b3
- _B4
Type: real
Default: 1.10333253E+001Description: b4
- _B5
Type: real
Default: 5.86196934E+000Description: b5
- _B6
Type: real
Default: 8.91386547E+000Description: b6
- _B7
Type: real
Default: 5.74529876E+000Description: b7
- _B8
Type: real
Default: 4.25488084E+000Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_MSCAN
Modified SCAN (mSCAN) correlation of Desmarais, Erba, Vignale, and Pittalis
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_PI_M06_2X
Physically-informed Minnesota M06-2X correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 3.18795645E+000Description: cab0
- _CAB1
Type: real
Default: 9.16748052E+001Description: cab1
- _CAB2
Type: real
Default: -7.69104553E+001Description: cab2
- _CAB3
Type: real
Default: -8.38251785E+000Description: cab3
- _CAB4
Type: real
Default: -1.24255278E+001Description: cab4
- _CSS0
Type: real
Default: -8.05221504E+001Description: css0
- _CSS1
Type: real
Default: -8.39774959E+000Description: css1
- _CSS2
Type: real
Default: 1.22023642E+002Description: css2
- _CSS3
Type: real
Default: -2.24496186E+002Description: css3
- _CSS4
Type: real
Default: 1.86914316E+002Description: css4
- _DAB0
Type: real
Default: -2.35239666E+000Description: dab0
- _DAB1
Type: real
Default: -2.86778663E-001Description: dab1
- _DAB2
Type: real
Default: -1.43194201E-002Description: dab2
- _DAB3
Type: real
Default: -2.15170742E-004Description: dab3
- _DAB4
Type: real
Default: -2.17407873E-003Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: 8.27200920E+001Description: dss0
- _DSS1
Type: real
Default: -4.05032800E-001Description: dss1
- _DSS2
Type: real
Default: 7.26404883E-001Description: dss2
- _DSS3
Type: real
Default: 2.16125420E-003Description: dss3
- _DSS4
Type: real
Default: -1.31463880E-002Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_PI_M06_2X_DL
Dispersionless physically-informed Minnesota M06-2X correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 2.95107885E+001Description: cab0
- _CAB1
Type: real
Default: -6.43287326E+001Description: cab1
- _CAB2
Type: real
Default: 4.33840077E+001Description: cab2
- _CAB3
Type: real
Default: -1.36853427E+001Description: cab3
- _CAB4
Type: real
Default: 5.09108510E+000Description: cab4
- _CSS0
Type: real
Default: 2.70283368E+001Description: css0
- _CSS1
Type: real
Default: -2.20733555E+000Description: css1
- _CSS2
Type: real
Default: -2.28984013E+001Description: css2
- _CSS3
Type: real
Default: 3.66739237E+001Description: css3
- _CSS4
Type: real
Default: -3.70195328E+001Description: css4
- _DAB0
Type: real
Default: -2.85255664E+001Description: dab0
- _DAB1
Type: real
Default: 1.08768648E-001Description: dab1
- _DAB2
Type: real
Default: -1.05521341E-001Description: dab2
- _DAB3
Type: real
Default: -8.72951987E-005Description: dab3
- _DAB4
Type: real
Default: 7.99015876E-004Description: dab4
- _DAB5
Type: real
Default: 0.00000000E+000Description: dab5
- _DSS0
Type: real
Default: -2.63995705E+001Description: dss0
- _DSS1
Type: real
Default: 2.04900938E-001Description: dss1
- _DSS2
Type: real
Default: -1.28889658E-001Description: dss2
- _DSS3
Type: real
Default: -9.75282842E-004Description: dss3
- _DSS4
Type: real
Default: 4.50949166E-004Description: dss4
- _DSS5
Type: real
Default: 0.00000000E+000Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_PKZB
Perdew, Kurth, Zupan, and Blaha
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_R2SCAN
Re-regularized SCAN correlation by Furness et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ETA
Type: real
Default: 1.00000000E-003Description: Regularization parameter
MGGA_C_R2SCAN01
Re-regularized SCAN correlation with larger value for eta
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ETA
Type: real
Default: 1.00000000E-002Description: Regularization parameter
MGGA_C_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: pc07 a
- _B
Type: real
Default: 2.58304000E-001Description: pc07 b
MGGA_C_REVM06
Revised Minnesota M06 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 1.22240160E+000Description: cab0
- _CAB1
Type: real
Default: 6.61390734E-001Description: cab1
- _CAB2
Type: real
Default: -1.88458104E+000Description: cab2
- _CAB3
Type: real
Default: -2.78036057E+000Description: cab3
- _CAB4
Type: real
Default: -3.06857934E+000Description: cab4
- _CSS0
Type: real
Default: 9.01722458E-001Description: css0
- _CSS1
Type: real
Default: 2.07999183E-001Description: css1
- _CSS2
Type: real
Default: -1.82374756E+000Description: css2
- _CSS3
Type: real
Default: -1.38443043E+000Description: css3
- _CSS4
Type: real
Default: -4.42325338E-001Description: css4
- _DAB0
Type: real
Default: -3.39066672E-001Description: dab0
- _DAB1
Type: real
Default: 3.79015638E-003Description: dab1
- _DAB2
Type: real
Default: -2.76248598E-002Description: dab2
- _DAB3
Type: real
Default: 0.00000000E+000Description: dab3
- _DAB4
Type: real
Default: 0.00000000E+000Description: dab4
- _DAB5
Type: real
Default: 4.07628516E-004Description: dab5
- _DSS0
Type: real
Default: -1.46709590E-001Description: dss0
- _DSS1
Type: real
Default: -1.83218701E-004Description: dss1
- _DSS2
Type: real
Default: 8.48437243E-002Description: dss2
- _DSS3
Type: real
Default: 0.00000000E+000Description: dss3
- _DSS4
Type: real
Default: 0.00000000E+000Description: dss4
- _DSS5
Type: real
Default: 2.28067717E-004Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_REVM06_L
Minnesota revM06-L correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_AB
Type: real
Default: 3.04966000E-003Description: alpha_ab
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: alpha_ss
- _CAB0
Type: real
Default: 3.44360696E-001Description: cab0
- _CAB1
Type: real
Default: -5.57080242E-001Description: cab1
- _CAB2
Type: real
Default: -2.00982116E+000Description: cab2
- _CAB3
Type: real
Default: -1.85764189E+000Description: cab3
- _CAB4
Type: real
Default: -1.07663986E+000Description: cab4
- _CSS0
Type: real
Default: 1.22765975E+000Description: css0
- _CSS1
Type: real
Default: 8.55201283E-001Description: css1
- _CSS2
Type: real
Default: -3.11334668E+000Description: css2
- _CSS3
Type: real
Default: -2.23967803E+000Description: css3
- _CSS4
Type: real
Default: 3.54638962E-001Description: css4
- _DAB0
Type: real
Default: 4.00714600E-001Description: dab0
- _DAB1
Type: real
Default: 1.57965690E-002Description: dab1
- _DAB2
Type: real
Default: -3.26809840E-002Description: dab2
- _DAB3
Type: real
Default: 0.00000000E+000Description: dab3
- _DAB4
Type: real
Default: 0.00000000E+000Description: dab4
- _DAB5
Type: real
Default: 1.26013200E-003Description: dab5
- _DSS0
Type: real
Default: -5.38821292E-001Description: dss0
- _DSS1
Type: real
Default: -2.82960300E-002Description: dss1
- _DSS2
Type: real
Default: 2.38896960E-002Description: dss2
- _DSS3
Type: real
Default: 0.00000000E+000Description: dss3
- _DSS4
Type: real
Default: 0.00000000E+000Description: dss4
- _DSS5
Type: real
Default: -2.43790200E-003Description: dss5
- _FERMI_D_CNST
Type: real
Default: 1.00000000E-010Description: Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB
Type: real
Default: 3.10000000E-003Description: gamma_ab
- _GAMMA_SS
Type: real
Default: 6.00000000E-002Description: gamma_ss
MGGA_C_REVM11
Revised Minnesota M11 correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.00000000E+000Description: a0
- _A1
Type: real
Default: 0.00000000E+000Description: a1
- _A10
Type: real
Default: 0.00000000E+000Description: a10
- _A11
Type: real
Default: 0.00000000E+000Description: a11
- _A2
Type: real
Default: -7.86021298E-001Description: a2
- _A3
Type: real
Default: -5.11325854E+000Description: a3
- _A4
Type: real
Default: -4.07164889E+000Description: a4
- _A5
Type: real
Default: 1.58064212E+000Description: a5
- _A6
Type: real
Default: 8.41356876E+000Description: a6
- _A7
Type: real
Default: 0.00000000E+000Description: a7
- _A8
Type: real
Default: 0.00000000E+000Description: a8
- _A9
Type: real
Default: 0.00000000E+000Description: a9
- _B0
Type: real
Default: 9.73283902E-001Description: b0
- _B1
Type: real
Default: -2.16744504E+000Description: b1
- _B10
Type: real
Default: 0.00000000E+000Description: b10
- _B11
Type: real
Default: 0.00000000E+000Description: b11
- _B2
Type: real
Default: -9.33183246E+000Description: b2
- _B3
Type: real
Default: -1.29399607E+001Description: b3
- _B4
Type: real
Default: -2.21293207E+000Description: b4
- _B5
Type: real
Default: -2.95085491E+000Description: b5
- _B6
Type: real
Default: -1.50663194E+000Description: b6
- _B7
Type: real
Default: 0.00000000E+000Description: b7
- _B8
Type: real
Default: 0.00000000E+000Description: b8
- _B9
Type: real
Default: 0.00000000E+000Description: b9
MGGA_C_REVSCAN
revised SCAN
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_REVSCAN_VV10
REVSCAN + VV10 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_REVTM
revised Tao and Mo 2016 exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0_C0
Type: real
Default: 0.00000000E+000Description: C0_c0
- _C0_C1
Type: real
Default: 1.00000000E-001Description: C0_c1
- _C0_C2
Type: real
Default: 3.20000000E-001Description: C0_c2
- _C0_C3
Type: real
Default: 0.00000000E+000Description: C0_c3
- _D
Type: real
Default: 2.80000000E+000Description: d
MGGA_C_REVTPSS
revised TPSS correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0_C0
Type: real
Default: 5.90000000E-001Description: C0_c0
- _C0_C1
Type: real
Default: 9.26900000E-001Description: C0_c1
- _C0_C2
Type: real
Default: 6.22500000E-001Description: C0_c2
- _C0_C3
Type: real
Default: 2.15400000E+000Description: C0_c3
- _D
Type: real
Default: 2.80000000E+000Description: d
MGGA_C_RMGGAC
Revised correlation energy for MGGAC exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_RPPSCAN
r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ETA
Type: real
Default: 1.00000000E-003Description: Regularization parameter
MGGA_C_RREGTM
Revised regTM correlation by Jana et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_RSCAN
Regularized SCAN correlation by Bartok and Yates
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_SCAN
SCAN correlation of Sun, Ruzsinszky, and Perdew
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_SCANL
Deorbitalized SCAN (SCAN-L) correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: pc07 a
- _B
Type: real
Default: 2.58304000E-001Description: pc07 b
MGGA_C_SCANL_RVV10
SCAN-L + rVV10 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_SCANL_VV10
SCAN-L + VV10 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_SCAN_RVV10
SCAN + rVV10 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_SCAN_VV10
SCAN + VV10 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_TM
Tao and Mo 2016 correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta
- _C0_C0
Type: real
Default: 0.00000000E+000Description: C0_c0
- _C0_C1
Type: real
Default: 1.00000000E-001Description: C0_c1
- _C0_C2
Type: real
Default: 3.20000000E-001Description: C0_c2
- _C0_C3
Type: real
Default: 0.00000000E+000Description: C0_c3
- _D
Type: real
Default: 2.80000000E+000Description: d
MGGA_C_TPSS
Tao, Perdew, Staroverov & Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 6.67245506E-002Description: beta
- _C0_C0
Type: real
Default: 5.30000000E-001Description: C0_c0
- _C0_C1
Type: real
Default: 8.70000000E-001Description: C0_c1
- _C0_C2
Type: real
Default: 5.00000000E-001Description: C0_c2
- _C0_C3
Type: real
Default: 2.26000000E+000Description: C0_c3
- _D
Type: real
Default: 2.80000000E+000Description: d
MGGA_C_TPSSLOC
Semilocal dynamical correlation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_C_TPSS_GAUSSIAN
Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 6.67263212E-002Description: beta
- _C0_C0
Type: real
Default: 5.30000000E-001Description: C0_c0
- _C0_C1
Type: real
Default: 8.70000000E-001Description: C0_c1
- _C0_C2
Type: real
Default: 5.00000000E-001Description: C0_c2
- _C0_C3
Type: real
Default: 2.26000000E+000Description: C0_c3
- _D
Type: real
Default: 2.80000000E+000Description: d
MGGA_C_VSXC
VSXC (correlation part)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA_OS
Type: real
Default: 3.04966000E-003Description: opposite-spin alpha
- _ALPHA_SS
Type: real
Default: 5.15088000E-003Description: same-spin alpha
- _DAB0
Type: real
Default: 7.03501000E-001Description: opposite-spin a parameter
- _DAB1
Type: real
Default: 7.69457400E-003Description: opposite-spin b parameter
- _DAB2
Type: real
Default: 5.15276500E-002Description: opposite-spin c parameter
- _DAB3
Type: real
Default: 3.39430800E-005Description: opposite-spin d parameter
- _DAB4
Type: real
Default: -1.26942000E-003Description: opposite-spin e parameter
- _DAB5
Type: real
Default: 1.29611800E-003Description: opposite-spin f parameter
- _DSS0
Type: real
Default: 3.27091200E-001Description: same-spin a parameter
- _DSS1
Type: real
Default: -3.22891500E-002Description: same-spin b parameter
- _DSS2
Type: real
Default: -2.94240600E-002Description: same-spin c parameter
- _DSS3
Type: real
Default: 2.13422200E-003Description: same-spin d parameter
- _DSS4
Type: real
Default: -5.45155900E-003Description: same-spin e parameter
- _DSS5
Type: real
Default: 1.57757500E-002Description: same-spin f parameter
MGGA_K_CSK1
mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.00000000E+000Description: exponent used in the interpolation
MGGA_K_CSK4
mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.00000000E+000Description: 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+000Description: Scales this functional
- _A
Type: real
Default: 1.00000000E+000Description: exponent used in the interpolation
- _CP
Type: real
Default: -2.75000000E-001Description: coefficient of the p term
- _CQ
Type: real
Default: 2.89500000E+000Description: 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+000Description: Scales this functional
- _A
Type: real
Default: 4.00000000E+000Description: exponent used in the interpolation
- _CP
Type: real
Default: -2.75000000E-001Description: coefficient of the p term
- _CQ
Type: real
Default: 2.89500000E+000Description: coefficient of the q term
MGGA_K_GEA2
Second-order gradient expansion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_K_GEA4
Fourth-order gradient expansion
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_K_L04
L0.4 by Laricchia et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 4.02000000E-001Description: kappa parameter
MGGA_K_L06
L0.6 by Laricchia et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _KAPPA
Type: real
Default: 6.23000000E-001Description: kappa parameter
MGGA_K_PC07
Perdew and Constantin 2007
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 5.38900000E-001Description: a
- _B
Type: real
Default: 3.00000000E+000Description: b
MGGA_K_PC07_OPT
Reoptimized PC07 by Mejia-Rodriguez and Trickey
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: a
- _B
Type: real
Default: 2.58304000E-001Description: b
MGGA_K_PGSL025
PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.50000000E-001Description: Coefficient of Laplacian term
- _MU
Type: real
Default: 1.48148148E+000Description: Prefactor in exponent
MGGA_K_RDA
Reduced derivative approximation by Karasiev et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 4.64766200E+001Description: a
- _A0
Type: real
Default: 5.06160000E-001Description: A0
- _A1
Type: real
Default: 3.04121000E+000Description: A1
- _A2
Type: real
Default: -3.45670000E-001Description: A2
- _A3
Type: real
Default: -1.89738000E+000Description: A3
- _B
Type: real
Default: 1.88065800E+001Description: b
- _BETA1
Type: real
Default: 1.29691000E+000Description: beta1
- _BETA2
Type: real
Default: 5.61840000E-001Description: beta2
- _BETA3
Type: real
Default: 2.19440000E-001Description: beta3
- _C
Type: real
Default: -9.03460000E-001Description: c
MGGA_XC_B97M_V
B97M-V exchange-correlation functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _COS00
Type: real
Default: 1.00000000E+000Description: u^00 coefficient for opposite-spin correlation
- _COS01
Type: real
Default: 1.57300000E+000Description: u^01 coefficient for opposite-spin correlation
- _COS03
Type: real
Default: -6.29800000E+000Description: u^03 coefficient for opposite-spin correlation
- _COS10
Type: real
Default: 2.53500000E+000Description: u^10 coefficient for opposite-spin correlation
- _COS32
Type: real
Default: -6.42700000E+000Description: u^32 coefficient for opposite-spin correlation
- _CSS00
Type: real
Default: 1.00000000E+000Description: u^00 coefficient for same-spin correlation
- _CSS02
Type: real
Default: -1.85500000E+000Description: u^02 coefficient for same-spin correlation
- _CSS10
Type: real
Default: -5.66800000E+000Description: u^10 coefficient for same-spin correlation
- _CSS32
Type: real
Default: -2.04970000E+001Description: u^32 coefficient for same-spin correlation
- _CSS42
Type: real
Default: -2.03640000E+001Description: u^42 coefficient for same-spin correlation
- _CX00
Type: real
Default: 1.00000000E+000Description: u^00 coefficient for exchange
- _CX01
Type: real
Default: 1.30800000E+000Description: u^01 coefficient for exchange
- _CX02
Type: real
Default: 1.90100000E+000Description: u^02 coefficient for exchange
- _CX10
Type: real
Default: 4.16000000E-001Description: u^10 coefficient for exchange
- _CX11
Type: real
Default: 3.07000000E+000Description: u^01 coefficient for exchange
MGGA_XC_CC06
Cancio and Chou 2006
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_HLE17
high local exchange 2017
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_LP90
Lee & Parr, Eq. (60)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C0
Type: real
Default: 8.05690000E-001Description: Coefficient of first term in eq. 60
- _D0
Type: real
Default: 2.42710000E-002Description: Coefficient of second term in eq. 60
- _K
Type: real
Default: 4.07430000E-003Description: Kappa coefficient in denominators
MGGA_XC_OTPSS_D
oTPSS-D functional of Goerigk and Grimme
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_TPSSLYP1W
TPSSLYP1W
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_T_HLE17
HLE17 reparametrization for band gaps
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_VCML_RVV10
VCML-rVV10 by Trepte and Voss
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_XC_ZLP
Zhao, Levy & Parr, Eq. (21)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_2D_JS17
JS17 meta-GGA for 2D
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_2D_PRHG07
Pittalis-Rasanen-Helbig-Gross 2007
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_2D_PRHG07_PRP10
PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_B00
Becke 2000
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AT
Type: real
Default: 9.28000000E-001Description: at
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
MGGA_X_BJ06
Becke & Johnson 06
- C
Type: real
Default: 1.00000000E+000Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 0.00000000E+000Description: alpha = 0 for BJ06 and 1 for RPP
MGGA_X_BLOC
functional with balanced localization
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E-001Description: b
- _BLOC_A
Type: real
Default: 4.00000000E+000Description: BLOC_a
- _BLOC_B
Type: real
Default: -3.30000000E+000Description: BLOC_b
- _C
Type: real
Default: 1.59096000E+000Description: c
- _E
Type: real
Default: 1.53700000E+000Description: e
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19510000E-001Description: Coefficient of the 2nd order expansion
MGGA_X_BR89
Becke-Roussel 89, gamma = 0.8
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AT
Type: real
Default: 0.00000000E+000Description: at
- _GAMMA
Type: real
Default: 8.00000000E-001Description: gamma
MGGA_X_BR89_1
Becke-Roussel 89, gamma = 1.0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _AT
Type: real
Default: 0.00000000E+000Description: at
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
MGGA_X_BR89_EXPLICIT
Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _GAMMA
Type: real
Default: 8.00000000E-001Description: 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+000Description: Scales this functional
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
MGGA_X_EDMGGA
Tao 2001
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_EEL
Exact exchange-like exchange of Aschebrock et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 3.00000000E+000Description: a0 parameter
- _C
Type: real
Default: 4.75927900E+000Description: c parameter
- _X0
Type: real
Default: 1.41188476E-001Description: x0 parameter
MGGA_X_FT98
Filatov and Thiel 1998 meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 5.28014000E-003Description: a
- _A1
Type: real
Default: 2.81604900E+000Description: a1
- _A2
Type: real
Default: 8.79058000E-001Description: a2
- _B
Type: real
Default: 3.90453900E-005Description: b
- _B1
Type: real
Default: 3.98773000E-001Description: b1
- _B2
Type: real
Default: 6.63641380E+001Description: b2
MGGA_X_GDME_0
Generalized density-matrix with a=0
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 0.00000000E+000Description: center of the s expansion of density-matrix
- _AA
Type: real
Default: 7.06858347E+000Description: parameter of the first (LDA) term
- _BB
Type: real
Default: 9.16297857E+000Description: parameter of the correction term
MGGA_X_GDME_KOS
Generalized density-matrix with a=0.00638
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 6.38000000E-003Description: center of the s expansion of density-matrix
- _AA
Type: real
Default: 7.06858347E+000Description: parameter of the first (LDA) term
- _BB
Type: real
Default: 9.16297857E+000Description: parameter of the correction term
MGGA_X_GDME_NV
Generalized density-matrix with a=1/2
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 5.00000000E-001Description: center of the s expansion of density-matrix
- _AA
Type: real
Default: 7.06858347E+000Description: parameter of the first (LDA) term
- _BB
Type: real
Default: 9.16297857E+000Description: parameter of the correction term
MGGA_X_GDME_VT
Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 0.00000000E+000Description: center of the s expansion of density-matrix
- _AA
Type: real
Default: 7.31275000E+000Description: parameter of the first (LDA) term
- _BB
Type: real
Default: 5.43182000E+000Description: 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+000Description: Scales this functional
- _PREFACTOR
Type: real
Default: 8.00000000E-001Description: Prefactor that multiplies functional
MGGA_X_GVT4
GVT4 (X part of VSXC)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_GX
GX functional of Loos
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHAINF
Type: real
Default: 8.52000000E-001Description: alphainf
- _C0
Type: real
Default: 8.27411000E-001Description: c0
- _C1
Type: real
Default: -6.43560000E-001Description: c1
MGGA_X_HLTA
Half-and-half meta-LDAized LDA exchange by Lehtola and Marques
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _LTAFRAC
Type: real
Default: 5.00000000E-001Description: Fraction of LTA density
MGGA_X_JK
Jemmer-Knowles meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 5.86000000E-002Description: beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA
Type: real
Default: 6.00000000E+000Description: 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-002Description: a2b
- A2T
Type: real
Default: 6.36399057E-003Description: a2t
- AB
Type: real
Default: -1.01436763E-001Description: ab
- AT
Type: real
Default: 2.90691552E-001Description: at
- B2B
Type: real
Default: 2.12022819E-001Description: b2b
- B2T
Type: real
Default: 2.33860564E-001Description: b2t
- BB
Type: real
Default: 2.33045893E-001Description: bb
- BT
Type: real
Default: 9.37613150E-002Description: bt
- CB
Type: real
Default: 9.12960807E-001Description: cb
- CT
Type: real
Default: 1.03040764E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.02280932E-002Description: xb
- XT
Type: real
Default: 5.90561618E-002Description: xt
MGGA_X_KTBM_1
KTBM learned exchange - 1
- A2B
Type: real
Default: 1.24570180E-002Description: a2b
- A2T
Type: real
Default: 6.86397205E-003Description: a2t
- AB
Type: real
Default: -9.99033464E-002Description: ab
- AT
Type: real
Default: 2.89941159E-001Description: at
- B2B
Type: real
Default: 2.12789624E-001Description: b2b
- B2T
Type: real
Default: 2.32909154E-001Description: b2t
- BB
Type: real
Default: 2.32484527E-001Description: bb
- BT
Type: real
Default: 9.52700715E-002Description: bt
- CB
Type: real
Default: 9.09280346E-001Description: cb
- CT
Type: real
Default: 1.02637527E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 2.97194425E-002Description: xb
- XT
Type: real
Default: 5.94781367E-002Description: xt
MGGA_X_KTBM_10
KTBM learned exchange - 10
- A2B
Type: real
Default: -1.04012522E-002Description: a2b
- A2T
Type: real
Default: 1.76118535E-002Description: a2t
- AB
Type: real
Default: -1.21609895E-001Description: ab
- AT
Type: real
Default: 3.09129121E-001Description: at
- B2B
Type: real
Default: 2.32780354E-001Description: b2b
- B2T
Type: real
Default: 2.55672720E-001Description: b2t
- BB
Type: real
Default: 2.51183019E-001Description: bb
- BT
Type: real
Default: 8.48894460E-002Description: bt
- CB
Type: real
Default: 8.89924279E-001Description: cb
- CT
Type: real
Default: 1.03332549E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 4.21852157E-002Description: xb
- XT
Type: real
Default: 4.18665889E-002Description: xt
MGGA_X_KTBM_11
KTBM learned exchange - 11
- A2B
Type: real
Default: -1.11532348E-002Description: a2b
- A2T
Type: real
Default: 1.74930922E-002Description: a2t
- AB
Type: real
Default: -1.26543916E-001Description: ab
- AT
Type: real
Default: 3.15420691E-001Description: at
- B2B
Type: real
Default: 2.40562624E-001Description: b2b
- B2T
Type: real
Default: 2.56845183E-001Description: b2t
- BB
Type: real
Default: 2.52956386E-001Description: bb
- BT
Type: real
Default: 8.46516507E-002Description: bt
- CB
Type: real
Default: 8.85263361E-001Description: cb
- CT
Type: real
Default: 1.03728554E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 4.24745651E-002Description: xb
- XT
Type: real
Default: 4.16629414E-002Description: xt
MGGA_X_KTBM_12
KTBM learned exchange - 12
- A2B
Type: real
Default: -1.47081210E-002Description: a2b
- A2T
Type: real
Default: 1.91118917E-002Description: a2t
- AB
Type: real
Default: -1.37194679E-001Description: ab
- AT
Type: real
Default: 3.25079445E-001Description: at
- B2B
Type: real
Default: 2.56271199E-001Description: b2b
- B2T
Type: real
Default: 2.52672366E-001Description: b2t
- BB
Type: real
Default: 2.50102017E-001Description: bb
- BT
Type: real
Default: 8.86701304E-002Description: bt
- CB
Type: real
Default: 8.67868574E-001Description: cb
- CT
Type: real
Default: 1.03289929E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 4.46641460E-002Description: xb
- XT
Type: real
Default: 3.77689703E-002Description: xt
MGGA_X_KTBM_13
KTBM learned exchange - 13
- A2B
Type: real
Default: -1.88712715E-002Description: a2b
- A2T
Type: real
Default: 2.02090819E-002Description: a2t
- AB
Type: real
Default: -1.55895772E-001Description: ab
- AT
Type: real
Default: 3.40880852E-001Description: at
- B2B
Type: real
Default: 2.73231836E-001Description: b2b
- B2T
Type: real
Default: 2.41357187E-001Description: b2t
- BB
Type: real
Default: 2.36869262E-001Description: bb
- BT
Type: real
Default: 9.89944946E-002Description: bt
- CB
Type: real
Default: 8.52687633E-001Description: cb
- CT
Type: real
Default: 1.02243705E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 4.69725030E-002Description: xb
- XT
Type: real
Default: 3.20178528E-002Description: xt
MGGA_X_KTBM_14
KTBM learned exchange - 14
- A2B
Type: real
Default: -2.23301621E-002Description: a2b
- A2T
Type: real
Default: 1.92717140E-002Description: a2t
- AB
Type: real
Default: -1.83729979E-001Description: ab
- AT
Type: real
Default: 3.71261890E-001Description: at
- B2B
Type: real
Default: 2.81371259E-001Description: b2b
- B2T
Type: real
Default: 2.27670996E-001Description: b2t
- BB
Type: real
Default: 2.23486856E-001Description: bb
- BT
Type: real
Default: 1.14463423E-001Description: bt
- CB
Type: real
Default: 8.47103141E-001Description: cb
- CT
Type: real
Default: 1.00982684E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.44711956E-002Description: xb
- XT
Type: real
Default: 1.86613283E-002Description: xt
MGGA_X_KTBM_15
KTBM learned exchange - 15
- A2B
Type: real
Default: -2.30892205E-002Description: a2b
- A2T
Type: real
Default: 2.08063888E-002Description: a2t
- AB
Type: real
Default: -1.53931925E-001Description: ab
- AT
Type: real
Default: 3.35500272E-001Description: at
- B2B
Type: real
Default: 2.53247674E-001Description: b2b
- B2T
Type: real
Default: 2.71116870E-001Description: b2t
- BB
Type: real
Default: 2.67419170E-001Description: bb
- BT
Type: real
Default: 8.13054528E-002Description: bt
- CB
Type: real
Default: 8.62053099E-001Description: cb
- CT
Type: real
Default: 1.03029762E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.06109913E-002Description: xb
- XT
Type: real
Default: 2.66440051E-002Description: xt
MGGA_X_KTBM_16
KTBM learned exchange - 16
- A2B
Type: real
Default: -2.08412033E-002Description: a2b
- A2T
Type: real
Default: 1.82679663E-002Description: a2t
- AB
Type: real
Default: -1.64401392E-001Description: ab
- AT
Type: real
Default: 3.47852796E-001Description: at
- B2B
Type: real
Default: 2.62470794E-001Description: b2b
- B2T
Type: real
Default: 2.69263903E-001Description: b2t
- BB
Type: real
Default: 2.66682468E-001Description: bb
- BT
Type: real
Default: 8.26710811E-002Description: bt
- CB
Type: real
Default: 8.51726257E-001Description: cb
- CT
Type: real
Default: 1.02894453E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.14092557E-002Description: xb
- XT
Type: real
Default: 2.54885323E-002Description: xt
MGGA_X_KTBM_17
KTBM learned exchange - 17
- A2B
Type: real
Default: -2.52501572E-002Description: a2b
- A2T
Type: real
Default: 2.04914517E-002Description: a2t
- AB
Type: real
Default: -1.76908975E-001Description: ab
- AT
Type: real
Default: 3.56834592E-001Description: at
- B2B
Type: real
Default: 2.75797971E-001Description: b2b
- B2T
Type: real
Default: 2.59793189E-001Description: b2t
- BB
Type: real
Default: 2.57367827E-001Description: bb
- BT
Type: real
Default: 9.01287350E-002Description: bt
- CB
Type: real
Default: 8.46031797E-001Description: cb
- CT
Type: real
Default: 1.02927567E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.31698988E-002Description: xb
- XT
Type: real
Default: 2.09382649E-002Description: xt
MGGA_X_KTBM_18
KTBM learned exchange - 18
- A2B
Type: real
Default: -2.91625372E-002Description: a2b
- A2T
Type: real
Default: 2.13892076E-002Description: a2t
- AB
Type: real
Default: -1.91565668E-001Description: ab
- AT
Type: real
Default: 3.69584004E-001Description: at
- B2B
Type: real
Default: 2.85306827E-001Description: b2b
- B2T
Type: real
Default: 2.46358390E-001Description: b2t
- BB
Type: real
Default: 2.42865638E-001Description: bb
- BT
Type: real
Default: 1.04246515E-001Description: bt
- CB
Type: real
Default: 8.46323857E-001Description: cb
- CT
Type: real
Default: 1.02389142E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.43978649E-002Description: xb
- XT
Type: real
Default: 1.63036830E-002Description: xt
MGGA_X_KTBM_19
KTBM learned exchange - 19
- A2B
Type: real
Default: -2.65280338E-002Description: a2b
- A2T
Type: real
Default: 1.73466026E-002Description: a2t
- AB
Type: real
Default: -1.99708789E-001Description: ab
- AT
Type: real
Default: 3.88648251E-001Description: at
- B2B
Type: real
Default: 2.88315264E-001Description: b2b
- B2T
Type: real
Default: 2.33643139E-001Description: b2t
- BB
Type: real
Default: 2.32655459E-001Description: bb
- BT
Type: real
Default: 1.19582991E-001Description: bt
- CB
Type: real
Default: 8.50006340E-001Description: cb
- CT
Type: real
Default: 1.01775093E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.56346023E-002Description: xb
- XT
Type: real
Default: 1.30063445E-002Description: xt
MGGA_X_KTBM_2
KTBM learned exchange - 2
- A2B
Type: real
Default: 1.19985795E-002Description: a2b
- A2T
Type: real
Default: 7.75512829E-003Description: a2t
- AB
Type: real
Default: -9.97732470E-002Description: ab
- AT
Type: real
Default: 2.90584103E-001Description: at
- B2B
Type: real
Default: 2.17064086E-001Description: b2b
- B2T
Type: real
Default: 2.30236770E-001Description: b2t
- BB
Type: real
Default: 2.29438957E-001Description: bb
- BT
Type: real
Default: 9.78868238E-002Description: bt
- CB
Type: real
Default: 9.11214221E-001Description: cb
- CT
Type: real
Default: 1.02959367E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 2.84428915E-002Description: xb
- XT
Type: real
Default: 6.06863269E-002Description: xt
MGGA_X_KTBM_20
KTBM learned exchange - 20
- A2B
Type: real
Default: -2.29826067E-002Description: a2b
- A2T
Type: real
Default: 1.46077123E-002Description: a2t
- AB
Type: real
Default: -1.83519167E-001Description: ab
- AT
Type: real
Default: 3.65007256E-001Description: at
- B2B
Type: real
Default: 2.74727268E-001Description: b2b
- B2T
Type: real
Default: 2.63224759E-001Description: b2t
- BB
Type: real
Default: 2.65777013E-001Description: bb
- BT
Type: real
Default: 8.95449656E-002Description: bt
- CB
Type: real
Default: 8.28784206E-001Description: cb
- CT
Type: real
Default: 1.01651876E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.37926518E-002Description: xb
- XT
Type: real
Default: 1.78660762E-002Description: xt
MGGA_X_KTBM_21
KTBM learned exchange - 21
- A2B
Type: real
Default: -2.75127315E-002Description: a2b
- A2T
Type: real
Default: 1.71873157E-002Description: a2t
- AB
Type: real
Default: -1.93342187E-001Description: ab
- AT
Type: real
Default: 3.71782511E-001Description: at
- B2B
Type: real
Default: 2.80283990E-001Description: b2b
- B2T
Type: real
Default: 2.58542657E-001Description: b2t
- BB
Type: real
Default: 2.61609290E-001Description: bb
- BT
Type: real
Default: 9.41796628E-002Description: bt
- CB
Type: real
Default: 8.36987991E-001Description: cb
- CT
Type: real
Default: 1.02615895E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.52934700E-002Description: xb
- XT
Type: real
Default: 1.41413088E-002Description: xt
MGGA_X_KTBM_22
KTBM learned exchange - 22
- A2B
Type: real
Default: -3.02596896E-002Description: a2b
- A2T
Type: real
Default: 1.84551650E-002Description: a2t
- AB
Type: real
Default: -1.98630205E-001Description: ab
- AT
Type: real
Default: 3.75325742E-001Description: at
- B2B
Type: real
Default: 2.83727743E-001Description: b2b
- B2T
Type: real
Default: 2.52828122E-001Description: b2t
- BB
Type: real
Default: 2.57281530E-001Description: bb
- BT
Type: real
Default: 9.97014847E-002Description: bt
- CB
Type: real
Default: 8.42951890E-001Description: cb
- CT
Type: real
Default: 1.03143156E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.54919606E-002Description: xb
- XT
Type: real
Default: 1.23312202E-002Description: xt
MGGA_X_KTBM_23
KTBM learned exchange - 23
- A2B
Type: real
Default: -2.42452852E-002Description: a2b
- A2T
Type: real
Default: 1.24759198E-002Description: a2t
- AB
Type: real
Default: -1.99987303E-001Description: ab
- AT
Type: real
Default: 3.83459873E-001Description: at
- B2B
Type: real
Default: 2.85830665E-001Description: b2b
- B2T
Type: real
Default: 2.41418853E-001Description: b2t
- BB
Type: real
Default: 2.49214224E-001Description: bb
- BT
Type: real
Default: 1.13460173E-001Description: bt
- CB
Type: real
Default: 8.49393129E-001Description: cb
- CT
Type: real
Default: 1.02955899E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 5.11224328E-002Description: xb
- XT
Type: real
Default: 1.73236206E-002Description: xt
MGGA_X_KTBM_24
KTBM learned exchange - 24
- A2B
Type: real
Default: 2.87861157E-002Description: a2b
- A2T
Type: real
Default: -3.44286798E-002Description: a2t
- AB
Type: real
Default: -1.68524858E-001Description: ab
- AT
Type: real
Default: 3.92077318E-001Description: at
- B2B
Type: real
Default: 2.82187235E-001Description: b2b
- B2T
Type: real
Default: 2.08591137E-001Description: b2t
- BB
Type: real
Default: 2.39137808E-001Description: bb
- BT
Type: real
Default: 1.39893509E-001Description: bt
- CB
Type: real
Default: 8.50000918E-001Description: cb
- CT
Type: real
Default: 1.02284131E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 2.75656526E-002Description: xb
- XT
Type: real
Default: 5.89850070E-002Description: xt
MGGA_X_KTBM_3
KTBM learned exchange - 3
- A2B
Type: real
Default: -4.49879122E-003Description: a2b
- A2T
Type: real
Default: 2.25638688E-002Description: a2t
- AB
Type: real
Default: -9.53034515E-002Description: ab
- AT
Type: real
Default: 2.82635760E-001Description: at
- B2B
Type: real
Default: 2.37866068E-001Description: b2b
- B2T
Type: real
Default: 2.19517854E-001Description: b2t
- BB
Type: real
Default: 2.22080166E-001Description: bb
- BT
Type: real
Default: 1.08652870E-001Description: bt
- CB
Type: real
Default: 9.06205652E-001Description: cb
- CT
Type: real
Default: 1.03798116E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.12313611E-002Description: xb
- XT
Type: real
Default: 5.53509045E-002Description: xt
MGGA_X_KTBM_4
KTBM learned exchange - 4
- A2B
Type: real
Default: -2.46183022E-002Description: a2b
- A2T
Type: real
Default: 3.91606402E-002Description: a2t
- AB
Type: real
Default: -3.87857082E-002Description: ab
- AT
Type: real
Default: 2.16437623E-001Description: at
- B2B
Type: real
Default: 2.42089019E-001Description: b2b
- B2T
Type: real
Default: 2.18782148E-001Description: b2t
- BB
Type: real
Default: 2.22310394E-001Description: bb
- BT
Type: real
Default: 1.12054412E-001Description: bt
- CB
Type: real
Default: 9.11162657E-001Description: cb
- CT
Type: real
Default: 1.04472551E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.35782459E-002Description: xb
- XT
Type: real
Default: 4.91733748E-002Description: xt
MGGA_X_KTBM_5
KTBM learned exchange - 5
- A2B
Type: real
Default: -8.66483100E-003Description: a2b
- A2T
Type: real
Default: 2.33157611E-002Description: a2t
- AB
Type: real
Default: -7.90283354E-002Description: ab
- AT
Type: real
Default: 2.67577630E-001Description: at
- B2B
Type: real
Default: 2.19656073E-001Description: b2b
- B2T
Type: real
Default: 2.46409606E-001Description: b2t
- BB
Type: real
Default: 2.30725093E-001Description: bb
- BT
Type: real
Default: 9.91393613E-002Description: bt
- CB
Type: real
Default: 9.07728079E-001Description: cb
- CT
Type: real
Default: 1.01256028E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.41275359E-002Description: xb
- XT
Type: real
Default: 5.31603347E-002Description: xt
MGGA_X_KTBM_6
KTBM learned exchange - 6
- A2B
Type: real
Default: -3.89970503E-003Description: a2b
- A2T
Type: real
Default: 1.85165842E-002Description: a2t
- AB
Type: real
Default: -9.16232751E-002Description: ab
- AT
Type: real
Default: 2.83119570E-001Description: at
- B2B
Type: real
Default: 2.23614291E-001Description: b2b
- B2T
Type: real
Default: 2.46430912E-001Description: b2t
- BB
Type: real
Default: 2.35050675E-001Description: bb
- BT
Type: real
Default: 9.41998642E-002Description: bt
- CB
Type: real
Default: 8.92764829E-001Description: cb
- CT
Type: real
Default: 1.01079902E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.49156581E-002Description: xb
- XT
Type: real
Default: 5.32222075E-002Description: xt
MGGA_X_KTBM_7
KTBM learned exchange - 7
- A2B
Type: real
Default: -3.15531999E-003Description: a2b
- A2T
Type: real
Default: 1.75537156E-002Description: a2t
- AB
Type: real
Default: -9.95516506E-002Description: ab
- AT
Type: real
Default: 2.91353571E-001Description: at
- B2B
Type: real
Default: 2.33575414E-001Description: b2b
- B2T
Type: real
Default: 2.38984561E-001Description: b2t
- BB
Type: real
Default: 2.40246238E-001Description: bb
- BT
Type: real
Default: 8.98207695E-002Description: bt
- CB
Type: real
Default: 8.79696899E-001Description: cb
- CT
Type: real
Default: 1.02471322E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.49656690E-002Description: xb
- XT
Type: real
Default: 5.28730263E-002Description: xt
MGGA_X_KTBM_8
KTBM learned exchange - 8
- A2B
Type: real
Default: -1.46604998E-002Description: a2b
- A2T
Type: real
Default: 2.54877947E-002Description: a2t
- AB
Type: real
Default: -1.09648315E-001Description: ab
- AT
Type: real
Default: 2.96738757E-001Description: at
- B2B
Type: real
Default: 2.52143882E-001Description: b2b
- B2T
Type: real
Default: 2.28072642E-001Description: b2t
- BB
Type: real
Default: 2.25381954E-001Description: bb
- BT
Type: real
Default: 1.03501107E-001Description: bt
- CB
Type: real
Default: 8.92398364E-001Description: cb
- CT
Type: real
Default: 1.03835045E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 3.77029388E-002Description: xb
- XT
Type: real
Default: 4.68369914E-002Description: xt
MGGA_X_KTBM_9
KTBM learned exchange - 9
- A2B
Type: real
Default: -2.07691278E-002Description: a2b
- A2T
Type: real
Default: 2.82538739E-002Description: a2t
- AB
Type: real
Default: -1.11352370E-001Description: ab
- AT
Type: real
Default: 2.95207656E-001Description: at
- B2B
Type: real
Default: 2.63916871E-001Description: b2b
- B2T
Type: real
Default: 2.19355886E-001Description: b2t
- BB
Type: real
Default: 2.21469423E-001Description: bb
- BT
Type: real
Default: 1.09318014E-001Description: bt
- CB
Type: real
Default: 8.85615976E-001Description: cb
- CT
Type: real
Default: 1.04232837E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 4.30266512E-002Description: xb
- XT
Type: real
Default: 3.81077130E-002Description: xt
MGGA_X_KTBM_GAP
KTBM learned exchange - GAP
- A2B
Type: real
Default: 7.94789364E-002Description: a2b
- A2T
Type: real
Default: -6.72327252E-003Description: a2t
- AB
Type: real
Default: -1.74592010E-001Description: ab
- AT
Type: real
Default: 4.35402079E-001Description: at
- B2B
Type: real
Default: 2.99445235E-001Description: b2b
- B2T
Type: real
Default: 1.28517524E-001Description: b2t
- BB
Type: real
Default: 1.59921573E-001Description: bb
- BT
Type: real
Default: 1.81093570E-001Description: bt
- CB
Type: real
Default: 9.72386657E-001Description: cb
- CT
Type: real
Default: 1.12214237E+000Description: ct
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- XB
Type: real
Default: 1.24027244E-002Description: xb
- XT
Type: real
Default: 1.11067441E-001Description: xt
MGGA_X_LAK
Lebeda-Aschebrock-Kummel meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_LTA
Local tau approximation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _LTAFRAC
Type: real
Default: 1.00000000E+000Description: Fraction of LTA density
MGGA_X_M06_L
Minnesota M06-L exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 3.98775600E-001Description: _a0 parameter
- _A1
Type: real
Default: 2.54821900E-001Description: _a1 parameter
- _A10
Type: real
Default: 3.42181400E+001Description: _a10 parameter
- _A11
Type: real
Default: -9.04976200E+000Description: _a11 parameter
- _A2
Type: real
Default: 3.92399400E-001Description: _a2 parameter
- _A3
Type: real
Default: -2.10365500E+000Description: _a3 parameter
- _A4
Type: real
Default: -6.30214700E+000Description: _a4 parameter
- _A5
Type: real
Default: 1.09761500E+001Description: _a5 parameter
- _A6
Type: real
Default: 3.09727300E+001Description: _a6 parameter
- _A7
Type: real
Default: -2.31848900E+001Description: _a7 parameter
- _A8
Type: real
Default: -5.67348000E+001Description: _a8 parameter
- _A9
Type: real
Default: 2.16036400E+001Description: _a9 parameter
- _D0
Type: real
Default: 6.01224400E-001Description: _d0 parameter
- _D1
Type: real
Default: 4.74882200E-003Description: _d1 parameter
- _D2
Type: real
Default: -8.63510800E-003Description: _d2 parameter
- _D3
Type: real
Default: -9.30806200E-006Description: _d3 parameter
- _D4
Type: real
Default: 4.48281100E-005Description: _d4 parameter
- _D5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
MGGA_X_M11_L
Minnesota M11-L exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 8.12113100E-001Description: a0 parameter
- _A1
Type: real
Default: 1.73812400E+001Description: a1 parameter
- _A10
Type: real
Default: 0.00000000E+000Description: a10 parameter
- _A11
Type: real
Default: 0.00000000E+000Description: a11 parameter
- _A2
Type: real
Default: 1.15400700E+000Description: a2 parameter
- _A3
Type: real
Default: 6.86955600E+001Description: a3 parameter
- _A4
Type: real
Default: 1.01686400E+002Description: a4 parameter
- _A5
Type: real
Default: -5.88746700E+000Description: a5 parameter
- _A6
Type: real
Default: 4.51740900E+001Description: a6 parameter
- _A7
Type: real
Default: -2.77314900E+000Description: a7 parameter
- _A8
Type: real
Default: -2.61721100E+001Description: a8 parameter
- _A9
Type: real
Default: 0.00000000E+000Description: a9 parameter
- _B0
Type: real
Default: 1.87886900E-001Description: b0 parameter
- _B1
Type: real
Default: -1.65387700E+001Description: b1 parameter
- _B10
Type: real
Default: 0.00000000E+000Description: b10 parameter
- _B11
Type: real
Default: 0.00000000E+000Description: b11 parameter
- _B2
Type: real
Default: 6.75575300E-001Description: b2 parameter
- _B3
Type: real
Default: -7.56757200E+001Description: b3 parameter
- _B4
Type: real
Default: -1.04027200E+002Description: b4 parameter
- _B5
Type: real
Default: 1.83185300E+001Description: b5 parameter
- _B6
Type: real
Default: -5.57335200E+001Description: b6 parameter
- _B7
Type: real
Default: -3.52021000E+000Description: b7 parameter
- _B8
Type: real
Default: 3.72427600E+001Description: b8 parameter
- _B9
Type: real
Default: 0.00000000E+000Description: b9 parameter
- _C0
Type: real
Default: -4.38661500E-001Description: c0 parameter
- _C1
Type: real
Default: -1.21401600E+002Description: c1 parameter
- _C10
Type: real
Default: 0.00000000E+000Description: c10 parameter
- _C11
Type: real
Default: 0.00000000E+000Description: c11 parameter
- _C2
Type: real
Default: -1.39357300E+002Description: c2 parameter
- _C3
Type: real
Default: -2.04664900E+000Description: c3 parameter
- _C4
Type: real
Default: 2.80409800E+001Description: c4 parameter
- _C5
Type: real
Default: -1.31225800E+001Description: c5 parameter
- _C6
Type: real
Default: -6.36181900E+000Description: c6 parameter
- _C7
Type: real
Default: -8.05575800E-001Description: c7 parameter
- _C8
Type: real
Default: 3.73655100E+000Description: c8 parameter
- _C9
Type: real
Default: 0.00000000E+000Description: c9 parameter
- _D0
Type: real
Default: 1.43866200E+000Description: d0 parameter
- _D1
Type: real
Default: 1.20946500E+002Description: d1 parameter
- _D10
Type: real
Default: 0.00000000E+000Description: d10 parameter
- _D11
Type: real
Default: 0.00000000E+000Description: d11 parameter
- _D2
Type: real
Default: 1.32825200E+002Description: d2 parameter
- _D3
Type: real
Default: 1.29635500E+001Description: d3 parameter
- _D4
Type: real
Default: 5.85486600E+000Description: d4 parameter
- _D5
Type: real
Default: -3.37816200E+000Description: d5 parameter
- _D6
Type: real
Default: -4.42339300E+001Description: d6 parameter
- _D7
Type: real
Default: 6.84447500E+000Description: d7 parameter
- _D8
Type: real
Default: 1.94954100E+001Description: d8 parameter
- _D9
Type: real
Default: 0.00000000E+000Description: d9 parameter
- _OMEGA
Type: real
Default: 2.50000000E-001Description: range separation
MGGA_X_MBEEF
mBEEF exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MBEEFVDW
mBEEF-vdW exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MBR
modified Becke-Roussel by Patra et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _BETA
Type: real
Default: 2.00000000E+001Description: beta
- _GAMMA
Type: real
Default: 1.00000000E+000Description: gamma
- _LAMBDA
Type: real
Default: 8.77000000E-001Description: lambda
MGGA_X_MBRXC_BG
Modified Becke-Roussel for band gaps - cuspless hole
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MBRXH_BG
Modified Becke-Roussel for band gaps - hydrogen hole
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MCML
MCML exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MGGAC
MGGAC exchange of Patra et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MK00B
Exchange for accurate virtual orbital energies (v. B)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MN12_L
Minnesota MN12-L exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CC000
Type: real
Default: 6.73598100E-001Description: CC000
- _CC001
Type: real
Default: -2.27059800E+000Description: CC001
- _CC002
Type: real
Default: -2.61371200E+000Description: CC002
- _CC003
Type: real
Default: 3.99360900E+000Description: CC003
- _CC004
Type: real
Default: 4.63557500E+000Description: CC004
- _CC005
Type: real
Default: 1.25067600E+000Description: CC005
- _CC010
Type: real
Default: 8.44492000E-001Description: CC010
- _CC011
Type: real
Default: -1.30117300E+001Description: CC011
- _CC012
Type: real
Default: -1.77773000E+001Description: CC012
- _CC013
Type: real
Default: -4.62721100E+000Description: CC013
- _CC014
Type: real
Default: 5.97660500E+000Description: CC014
- _CC020
Type: real
Default: 1.14289700E+000Description: CC020
- _CC021
Type: real
Default: -2.04022600E+001Description: CC021
- _CC022
Type: real
Default: -2.38284300E+001Description: CC022
- _CC023
Type: real
Default: 7.11910900E+000Description: CC023
- _CC030
Type: real
Default: -2.33572600E+001Description: CC030
- _CC031
Type: real
Default: -1.62263300E+001Description: CC031
- _CC032
Type: real
Default: 1.48273200E+001Description: CC032
- _CC100
Type: real
Default: 1.44928500E+000Description: CC100
- _CC101
Type: real
Default: 1.02059800E+001Description: CC101
- _CC102
Type: real
Default: 4.40745000E+000Description: CC102
- _CC103
Type: real
Default: -2.00819300E+001Description: CC103
- _CC104
Type: real
Default: -1.25356100E+001Description: CC104
- _CC110
Type: real
Default: -5.43503100E+000Description: CC110
- _CC111
Type: real
Default: 1.65673600E+001Description: CC111
- _CC112
Type: real
Default: 2.00022900E+001Description: CC112
- _CC113
Type: real
Default: -2.51310500E+000Description: CC113
- _CC120
Type: real
Default: 9.65843600E+000Description: CC120
- _CC121
Type: real
Default: -3.82528100E+000Description: CC121
- _CC122
Type: real
Default: -2.50000000E+001Description: CC122
- _CC200
Type: real
Default: -2.07008000E+000Description: CC200
- _CC201
Type: real
Default: -9.95191300E+000Description: CC201
- _CC202
Type: real
Default: 8.73121100E-001Description: CC202
- _CC203
Type: real
Default: 2.21089100E+001Description: CC203
- _CC210
Type: real
Default: 8.82263300E+000Description: CC210
- _CC211
Type: real
Default: 2.49994900E+001Description: CC211
- _CC212
Type: real
Default: 2.50000000E+001Description: CC212
- _CC300
Type: real
Default: 6.85169300E-001Description: CC300
- _CC301
Type: real
Default: -7.40694800E-002Description: CC301
- _CC302
Type: real
Default: -6.78800000E-001Description: CC302
MGGA_X_MN15_L
Minnesota MN15-L exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CC000
Type: real
Default: 6.70864162E-001Description: CC000
- _CC001
Type: real
Default: -8.22003903E-001Description: CC001
- _CC002
Type: real
Default: -1.02240705E+000Description: CC002
- _CC003
Type: real
Default: 1.68946099E+000Description: CC003
- _CC004
Type: real
Default: -5.62032000E-003Description: CC004
- _CC005
Type: real
Default: -1.10293849E-001Description: CC005
- _CC010
Type: real
Default: 9.72245178E-001Description: CC010
- _CC011
Type: real
Default: -6.69764199E+000Description: CC011
- _CC012
Type: real
Default: -4.32281450E+000Description: CC012
- _CC013
Type: real
Default: -6.78664138E+000Description: CC013
- _CC014
Type: real
Default: -5.68746146E+000Description: CC014
- _CC020
Type: real
Default: 9.41964382E+000Description: CC020
- _CC021
Type: real
Default: 1.18393941E+001Description: CC021
- _CC022
Type: real
Default: 5.08695131E+000Description: CC022
- _CC023
Type: real
Default: 4.30236995E+000Description: CC023
- _CC030
Type: real
Default: -8.07344065E+000Description: CC030
- _CC031
Type: real
Default: 2.42998898E+000Description: CC031
- _CC032
Type: real
Default: 1.10948570E+001Description: CC032
- _CC100
Type: real
Default: 1.24733391E+000Description: CC100
- _CC101
Type: real
Default: 3.70048529E+000Description: CC101
- _CC102
Type: real
Default: 8.67791614E-001Description: CC102
- _CC103
Type: real
Default: -5.91190518E-001Description: CC103
- _CC104
Type: real
Default: -2.95305435E-001Description: CC104
- _CC110
Type: real
Default: -5.82575915E+000Description: CC110
- _CC111
Type: real
Default: 2.53753220E+000Description: CC111
- _CC112
Type: real
Default: 3.14339093E+000Description: CC112
- _CC113
Type: real
Default: 2.93912633E+000Description: CC113
- _CC120
Type: real
Default: 5.99342114E-001Description: CC120
- _CC121
Type: real
Default: 2.24170274E+000Description: CC121
- _CC122
Type: real
Default: 2.03571384E+000Description: CC122
- _CC200
Type: real
Default: -1.52534404E+000Description: CC200
- _CC201
Type: real
Default: -2.32587569E+000Description: CC201
- _CC202
Type: real
Default: 1.14194066E+000Description: CC202
- _CC203
Type: real
Default: -1.56316503E+000Description: CC203
- _CC210
Type: real
Default: 7.88203287E+000Description: CC210
- _CC211
Type: real
Default: 1.19340068E+001Description: CC211
- _CC212
Type: real
Default: 9.85292830E+000Description: CC212
- _CC300
Type: real
Default: 5.84030245E-001Description: CC300
- _CC301
Type: real
Default: -7.20941131E-001Description: CC301
- _CC302
Type: real
Default: -2.83603708E+000Description: CC302
MGGA_X_MODTPSS
Modified Tao, Perdew, Staroverov & Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E-001Description: b
- _BLOC_A
Type: real
Default: 2.00000000E+000Description: BLOC_a
- _BLOC_B
Type: real
Default: 0.00000000E+000Description: BLOC_b
- _C
Type: real
Default: 1.38496000E+000Description: c
- _E
Type: real
Default: 1.37000000E+000Description: e
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.52000000E-001Description: Coefficient of the 2nd order expansion
MGGA_X_MS0
MS exchange of Sun, Xiao, and Ruzsinszky
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 2.87710000E-001Description: c parameter
- _KAPPA
Type: real
Default: 2.90000000E-001Description: kappa parameter
MGGA_X_MS1
MS1 exchange of Sun, et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 1.81500000E-001Description: c parameter
- _KAPPA
Type: real
Default: 4.04000000E-001Description: kappa parameter
MGGA_X_MS2
MS2 exchange of Sun, et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E+000Description: exponent b
- _C
Type: real
Default: 1.46010000E-001Description: c parameter
- _KAPPA
Type: real
Default: 5.04000000E-001Description: kappa parameter
MGGA_X_MS2B
MS2beta exchange of Furness and Sun
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_MS2_REV
MS2 exchange of Sun, et al with revised value for c
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E+000Description: exponent b
- _C
Type: real
Default: 1.46070000E-001Description: c parameter
- _KAPPA
Type: real
Default: 5.04000000E-001Description: kappa parameter
MGGA_X_MSB86BL
MS-B86bl, a B86b-like meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 8.80916100E-002Description: c parameter
- _ETA
Type: real
Default: 0.00000000E+000Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_MSCAN
Modified SCAN (mSCAN) exchange of Desmarais, Erba, Vignale, and Pittalis
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_MSPBEL
MS-PBEl, a PBE-like meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 1.03619900E-001Description: c parameter
- _ETA
Type: real
Default: 0.00000000E+000Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_MSRPBEL
MS-RPBEl, a RPBE-like meta-GGA exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 7.67086000E-002Description: c parameter
- _ETA
Type: real
Default: 0.00000000E+000Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_MTASK
modified TASK exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ANU0
Type: real
Default: 9.24374000E-001Description: Coefficient 0 of the Chebyshev expansion for h_x^1
- _ANU1
Type: real
Default: -9.27684700E-002Description: Coefficient 1 of the Chebyshev expansion for h_x^1
- _ANU2
Type: real
Default: -1.71430000E-002Description: Coefficient 2 of the Chebyshev expansion for h_x^1
- _BNU0
Type: real
Default: -6.39572000E-001Description: Coefficient 0 of the Chebyshev expansion for fx(a)
- _BNU1
Type: real
Default: -2.08748800E+000Description: Coefficient 1 of the Chebyshev expansion for fx(a)
- _BNU2
Type: real
Default: -6.25000000E-001Description: Coefficient 2 of the Chebyshev expansion for fx(a)
- _BNU3
Type: real
Default: -1.62512000E-001Description: Coefficient 3 of the Chebyshev expansion for fx(a)
- _BNU4
Type: real
Default: 1.45720000E-002Description: Coefficient 4 of the Chebyshev expansion for fx(a)
- _C
Type: real
Default: 4.94790000E+000Description: Value of the constant in the exponent of g_x
- _D
Type: real
Default: 1.00000000E+001Description: Value of the exponent of g_x(s^2)^c
- _H0X
Type: real
Default: 1.29000000E+000Description: Value of h_x^0
MGGA_X_MVS
MVS exchange of Sun, Perdew, and Ruzsinszky
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 2.33000000E-002Description: b parameter
- _C1
Type: real
Default: 7.43800000E-001Description: c1 parameter
- _E1
Type: real
Default: -1.66650000E+000Description: e1 parameter
- _K0
Type: real
Default: 1.74000000E-001Description: k0 parameter
MGGA_X_PBE_GX
PBE-GX functional of Loos
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_PKZB
Perdew, Kurth, Zupan, and Blaha
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_R2SCAN
Re-regularized SCAN exchange by Furness et al
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _DP2
Type: real
Default: 3.61000000E-001Description: dp2 parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_R2SCAN01
Re-regularized SCAN exchange by Furness et al with larger value for eta
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _DP2
Type: real
Default: 3.61000000E-001Description: dp2 parameter
- _ETA
Type: real
Default: 1.00000000E-002Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: a parameter
- _B
Type: real
Default: 2.58304000E-001Description: b parameter
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _DP2
Type: real
Default: 3.61000000E-001Description: dp2 parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: 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+000Description: Scales this functional
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _DA4
Type: real
Default: 1.78000000E-001Description: da4 parameter
- _DP2
Type: real
Default: 3.61000000E-001Description: dp2 parameter
- _DP4
Type: real
Default: 8.02000000E-001Description: dp4 parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_REGTM
Regularized Tao and Mo exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_REGTPSS
Regularized TPSS
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_REVM06_L
Minnesota revM06-L exchange functional
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A0
Type: real
Default: 1.42322725E+000Description: _a0 parameter
- _A1
Type: real
Default: 4.71820438E-001Description: _a1 parameter
- _A10
Type: real
Default: 2.05394172E+000Description: _a10 parameter
- _A11
Type: real
Default: -3.65360310E-002Description: _a11 parameter
- _A2
Type: real
Default: -1.67555701E-001Description: _a2 parameter
- _A3
Type: real
Default: -2.50154262E-001Description: _a3 parameter
- _A4
Type: real
Default: 6.24875880E-002Description: _a4 parameter
- _A5
Type: real
Default: 7.33501240E-001Description: _a5 parameter
- _A6
Type: real
Default: -2.35973678E+000Description: _a6 parameter
- _A7
Type: real
Default: -1.43659437E+000Description: _a7 parameter
- _A8
Type: real
Default: 4.44643793E-001Description: _a8 parameter
- _A9
Type: real
Default: 1.52992505E+000Description: _a9 parameter
- _D0
Type: real
Default: -4.23227252E-001Description: _d0 parameter
- _D1
Type: real
Default: 0.00000000E+000Description: _d1 parameter
- _D2
Type: real
Default: 3.72423400E-003Description: _d2 parameter
- _D3
Type: real
Default: 0.00000000E+000Description: _d3 parameter
- _D4
Type: real
Default: 0.00000000E+000Description: _d4 parameter
- _D5
Type: real
Default: 0.00000000E+000Description: _d5 parameter
MGGA_X_REVSCAN
revised SCAN
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 6.07000000E-001Description: c1 parameter
- _C2
Type: real
Default: 7.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.37000000E+000Description: d parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_REVSCANL
Deorbitalized revised SCAN (revSCAN-L) exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: pc07 a
- _B
Type: real
Default: 2.58304000E-001Description: pc07 b
- _C1
Type: real
Default: 6.07000000E-001Description: scan c1
- _C2
Type: real
Default: 7.00000000E-001Description: scan c2
- _D
Type: real
Default: 1.37000000E+000Description: scan d
- _K1
Type: real
Default: 6.50000000E-002Description: scan k1
MGGA_X_REVTM
revised Tao and Mo 2016 exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_REVTPSS
revised Tao, Perdew, Staroverov & Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E-001Description: b
- _BLOC_A
Type: real
Default: 3.00000000E+000Description: BLOC_a
- _BLOC_B
Type: real
Default: 0.00000000E+000Description: BLOC_b
- _C
Type: real
Default: 2.35203946E+000Description: c
- _E
Type: real
Default: 2.16769874E+000Description: e
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 1.40000000E-001Description: Coefficient of the 2nd order expansion
MGGA_X_RLDA
Reparametrized local-density approximation
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _PREFACTOR
Type: real
Default: 1.00000000E+000Description: Prefactor that multiplies functional
MGGA_X_RMSB86BL
regularized MS-B86bl
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 8.80916100E-002Description: c parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_RMSPBEL
regularized MS-PBEl
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 1.03619900E-001Description: c parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_RMSRPBEL
regularized MS-RPBEl
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 1.00000000E+000Description: exponent b
- _C
Type: real
Default: 7.67086000E-002Description: c parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _KAPPA
Type: real
Default: 8.04000000E-001Description: kappa parameter
MGGA_X_RPP09
Rasanen, Pittalis & Proetto 09
- C
Type: real
Default: 1.00000000E+000Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 1.00000000E+000Description: 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+000Description: Scales this functional
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _ETA
Type: real
Default: 1.00000000E-003Description: eta parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_RSCAN
Regularized SCAN exchange by Bartok and Yates
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHAR
Type: real
Default: 1.00000000E-003Description: alphar parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
- _TAUR
Type: real
Default: 1.00000000E-004Description: taur parameter
MGGA_X_RTPSS
TPSS for surface adsorption
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E-001Description: b
- _C
Type: real
Default: 1.59096000E+000Description: c
- _E
Type: real
Default: 1.53700000E+000Description: e
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19510000E-001Description: Coefficient of the 2nd order expansion
MGGA_X_SA_TPSS
TPSS with correct surface asymptotics
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_SCAN
SCAN exchange of Sun, Ruzsinszky, and Perdew
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _C1
Type: real
Default: 6.67000000E-001Description: c1 parameter
- _C2
Type: real
Default: 8.00000000E-001Description: c2 parameter
- _D
Type: real
Default: 1.24000000E+000Description: d parameter
- _K1
Type: real
Default: 6.50000000E-002Description: k1 parameter
MGGA_X_SCANL
Deorbitalized SCAN (SCAN-L) exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _A
Type: real
Default: 1.78472000E+000Description: pc07 a
- _B
Type: real
Default: 2.58304000E-001Description: pc07 b
- _C1
Type: real
Default: 6.67000000E-001Description: scan c1
- _C2
Type: real
Default: 8.00000000E-001Description: scan c2
- _D
Type: real
Default: 1.24000000E+000Description: scan d
- _K1
Type: real
Default: 6.50000000E-002Description: scan k1
MGGA_X_SREGTM_V1
Simplified regularized Tao-Mo exchange (v1)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_SREGTM_V2
Simplified regularized Tao-Mo exchange (v2)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_SREGTM_V3
Simplified regularized Tao-Mo exchange (v3)
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_TASK
TASK exchange of Aschebrock and Kuemmel
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ANU0
Type: real
Default: 9.38719000E-001Description: Coefficient 0 of the Chebyshev expansion for h_x^1
- _ANU1
Type: real
Default: -7.63710000E-002Description: Coefficient 1 of the Chebyshev expansion for h_x^1
- _ANU2
Type: real
Default: -1.50899000E-002Description: Coefficient 2 of the Chebyshev expansion for h_x^1
- _BNU0
Type: real
Default: -6.28591000E-001Description: Coefficient 0 of the Chebyshev expansion for fx(a)
- _BNU1
Type: real
Default: -2.10315000E+000Description: Coefficient 1 of the Chebyshev expansion for fx(a)
- _BNU2
Type: real
Default: -5.00000000E-001Description: Coefficient 2 of the Chebyshev expansion for fx(a)
- _BNU3
Type: real
Default: 1.03153000E-001Description: Coefficient 3 of the Chebyshev expansion for fx(a)
- _BNU4
Type: real
Default: 1.28591000E-001Description: Coefficient 4 of the Chebyshev expansion for fx(a)
- _C
Type: real
Default: 4.94790000E+000Description: Value of the constant in the exponent of g_x
- _D
Type: real
Default: 1.00000000E+001Description: Value of the exponent of g_x(s^2)^c
- _H0X
Type: real
Default: 1.17400000E+000Description: Value of h_x^0
MGGA_X_TAU_HCTH
tau-HCTH from Boese and Handy
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _CXL0
Type: real
Default: 1.10734000E+000Description: Local exchange, u^0 coefficient
- _CXL1
Type: real
Default: -1.05340000E+000Description: Local exchange, u^1 coefficient
- _CXL2
Type: real
Default: 6.34910000E+000Description: Local exchange, u^2 coefficient
- _CXL3
Type: real
Default: -2.55310000E+000Description: Local exchange, u^3 coefficient
- _CXNL0
Type: real
Default: 1.10000000E-003Description: Non-local exchange, u^0 coefficient
- _CXNL1
Type: real
Default: -3.04100000E-001Description: Non-local exchange, u^1 coefficient
- _CXNL2
Type: real
Default: 6.95430000E+000Description: Non-local exchange, u^2 coefficient
- _CXNL3
Type: real
Default: -7.23500000E-001Description: Non-local exchange, u^3 coefficient
MGGA_X_TB09
Tran & Blaha 09
- C
Type: real
Default: 1.00000000E+000Description: This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _ALPHA
Type: real
Default: 0.00000000E+000Description: alpha = 0 for BJ06 and 1 for RPP
MGGA_X_TH
Tsuneda and Hirao
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_TLDA
LDA-type exchange with tau-dependent potential
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _LTAFRAC
Type: real
Default: 2.50000000E-001Description: Fraction of LTA density
MGGA_X_TM
Tao and Mo 2016 exchange
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_TPSS
Tao, Perdew, Staroverov & Scuseria
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
- _B
Type: real
Default: 4.00000000E-001Description: b
- _BLOC_A
Type: real
Default: 2.00000000E+000Description: BLOC_a
- _BLOC_B
Type: real
Default: 0.00000000E+000Description: BLOC_b
- _C
Type: real
Default: 1.59096000E+000Description: c
- _E
Type: real
Default: 1.53700000E+000Description: e
- _KAPPA
Type: real
Default: 8.04000000E-001Description: Asymptotic value of the enhancement function
- _MU
Type: real
Default: 2.19510000E-001Description: Coefficient of the 2nd order expansion
MGGA_X_VCML
Exchange part of VCML-rVV10 by Trepte and Voss
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
MGGA_X_VT84
meta-GGA version of VT{8,4} GGA
- SCALE
Type: real
Default: 1.00000000E+000Description: Scales this functional
OPTX
Uses the OPTX functional
- A1
Type: real
Default: 1.05151000E+000Description: OPTX a1 coefficient
- A2
Type: real
Default: 1.43169000E+000Description: OPTX a2 coefficient
- GAMMA
Type: real
Default: 6.00000000E-003Description: OPTX gamma coefficient
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
P86C
Uses the P86C functional
- SCALE_C
Type: real
Default: 1.00000000E+000Description: scales the correlation part of the functional
PADE
Uses the PADE functional
PBE
Uses the PBE functional
- PARAMETRIZATION
Type: enum
Default: ORIGDescription: 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+000Description: scales the correlation part of the functional
- SCALE_X
Type: real
Default: 1.00000000E+000Description: 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+000Description: scales the exchange part of the functional
PW92
Uses the PerdewWang correlation functional.
- PARAMETRIZATION
Type: enum
Default: ORIGINAL
Usage: PARAMETRIZATION DMCDescription: Which one of parametrizations should be used
Valid values:
ORIGINALDMCVMC
- SCALE
Type: real
Default: 1.00000000E+000Description: Scaling of the energy functional
PZ81
Uses the PZ functional.
- PARAMETRIZATION
Type: enum
Default: ORIGINAL
Usage: PARAMETRIZATION DMCDescription: Which one of parametrizations should be used
Valid values:
ORIGINALDMCVMC
- SCALE_C
Type: real
Default: 1.00000000E+000Description: 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+000Description: scales the correlation part of the functional
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
VWN
Uses the VWN functional
- FUNCTIONAL_TYPE
Type: enum
Default: VWN5
Usage: FUNCTIONAL_TYPE VWN5Description: 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+000Description: scales the correlation part of the functional
XALPHA
Uses the XALPHA (SLATER) functional.
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
- XA
Type: real
Default: 6.66666667E-001
Usage: XA 0.7Description: 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 PW86XDescription: 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+000Description: screening parameter
- SCALE_X
Type: real
Default: 1.00000000E+000Description: scales the exchange part of the functional
- SCALE_X0
Type: real
Default: 0.00000000E+000Description: scales the exchange part of the original hole PBE-functional