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: enum = NO_SHORTCUT
Lone keyword:
NO_SHORTCUTUsage: &xc_functional BLYP
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
Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]
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, 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, YUKAWA
Libxc LDA_C Functionals
1D_CSC, 1D_LOOS, 2D_AMGB, 2D_PRM, BR78, CHACHIYO, CHACHIYO_MOD, EPC17, EPC17_2, EPC18_1, EPC18_2, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_ERF, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, 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, TIH, ZLP
Libxc LDA_K Functionals
GDS08_WORKER, LP, LP96, TF, ZLP
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, 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, 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, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE
Libxc GGA_C Functionals
ACGGA, ACGGAP, AM05, APBE, 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, 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, TH_FL, 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, 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, OPB3LYP, 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, 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, MK00, MK00B, MN12_L, MN15_L, MODTPSS, MS0, MS1, MS2, MS2B, MS2BS, MS2_REV, MSB86BL, MSPBEL, MSRPBEL, MTASK, MVS, MVSB, MVSBS, 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, 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, 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, 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, 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, PJS18, REVM06, REVM11, REVSCAN0, SCAN0, TAU_HCTH
Libxc HYB_MGGA_XC Functionals
B0KCIS, B86B95, B88B95, B94_HYB, B98, BB1K, BR3P86, 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: real = 1.00000000E+000
scales the exchange part of the functional
BECKE88_LR
Uses the Becke 88 longrange exchange functional
- OMEGA: real = 1.00000000E+000
Potential parameter in erf(omega*r)/r
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BECKE88_LR_ADIABATIC
Uses the Becke 88 longrange exchange functional in an adiabatic fashion
- LAMBDA: real = 1.00000000E+000
Defines the parameter of the adiabatic curve
- OMEGA: real = 1.00000000E+000
Potential parameter in erf(omega*r)/r
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BECKE97
Uses the Becke 97 exchange correlation functional
- PARAMETRIZATION: enum = ORIG
Valid values:
ORIGB97GRIMMEB97_GRIMMEWB97X-VB97-3C
switches between the B97 and Grimme parametrization
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
- SCALE_X: real = -1.00000000E+000
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: real = 0.00000000E+000
Usage: CUTOFF_RADIUS 2.0
Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
- GAMMA: real = 1.00000000E+000
Usage: GAMMA 0.8
Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BEEF
Uses the BEEFvdW exchange functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
CS1
Uses the CS1 functional
GGA_C_ACGGA
acGGA, asymptotically corrected GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ACGGAP
acGGA+, asymptotically corrected GGA correlation+
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _GAMMA: real = 8.09800000E-001
gamma
GGA_C_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 7.90305232E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_BMK
Boese-Martin correlation for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.22334000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -3.46310000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.00731000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.11974000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -2.19098000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.38939000E+001
u^1 coefficient for same-spin correlation
- _CSS2: real = -4.43303000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.25982000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_CCDF
ccDF: coupled-cluster motivated density functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = -4.68000000E-002
c1 parameter
- _C2: real = 2.30000000E-002
c2 parameter
- _C3: real = 5.44000000E-001
c3 parameter
- _C4: real = 2.34010000E+001
c4 parameter
- _C5: real = 4.79000000E-001
c5 parameter
GGA_C_CHACHIYO
Chachiyo simple GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.74203609E+001
bf parameter
- _BP: real = 2.04562557E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
- _H: real = 6.67263200E-002
h parameter
GGA_C_CS1
A dynamical correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_FT97
Filatov & Thiel correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAM
Minnesota GAM correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.60548000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.94135000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.54176000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -5.99825000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.34119000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.31765000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 5.75592000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.43391000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.77281000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.52448000E+000
u^4 coefficient for same-spin correlation
GGA_C_GAPC
GapC
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAPLOC
Gaploc
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HYB_TAU_HCTH
correlation part of hyb-tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.04900000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.83880000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35470000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.91330000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.86000000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.97820000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.06940000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 3.47470000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_LM
Langreth & Mehl
- SCALE: real = 1.00000000E+000
Scales this functional
- _F: real = 1.50000000E-001
f parameter
GGA_C_LYP
Lee, Yang & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a of LYP
- _B: real = 1.32000000E-001
Parameter b of LYP
- _C: real = 2.53300000E-001
Parameter c of LYP
- _D: real = 3.49000000E-001
Parameter d of LYP
GGA_C_LYPR
Short-range LYP by Ai, Fang, and Su
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a
- _B: real = 1.32000000E-001
Parameter b
- _C: real = 2.53300000E-001
Parameter c
- _D: real = 3.49000000E-001
Parameter d
- _M1: real = 1.52838428E-001
Parameter m1
- _M2: real = 8.73362445E-001
Parameter m2
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_C_MGGAC
beta fitted to LC20 to be used with MGGAC
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.00000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_N12
Minnesota N12 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24511000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.52893000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.44407000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.96870000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -5.53170000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.07958000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.64196000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.21250000E+001
u^4 coefficient for same-spin correlation
GGA_C_N12_SX
Minnesota N12-SX correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.33615000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24128000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.06407000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.60471000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 2.51047000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.63373000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.05450000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.29853000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 4.94024000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -7.31760000E+000
u^4 coefficient for same-spin correlation
GGA_C_OPTC
Optimized correlation functional of Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 1.10150000E+000
c1
- _C2: real = 6.62500000E-001
c2
GGA_C_OP_B88
one-parameter progressive functional (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_G96
one-parameter progressive functional (G96 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PBE
one-parameter progressive functional (PBE version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PW91
one-parameter progressive functional (PW91 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_XALPHA
one-parameter progressive functional (Xalpha version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_P86
Perdew 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN
Perdew 86 based on VWN5 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN_FT
Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86_FT
Perdew 86 with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.20000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBELOC
Semilocal dynamical correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_PBE_ERF_GWS
Short ranged PBE correlation (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A_C: real = 2.78000000E+000
exponent in beta expansion
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_C_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameters from Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67263212E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_JRGX
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.75263643E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.38400000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.60000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_VWN
Perdew, Burke & Ernzerhof based on VWN correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REGTPSS
regularized TPSS correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REVTCA
Tognetti, Cortona, Adamo (revised)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_SCAN_E0
GGA component of SCAN
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -4.62334000E+000
a1
- _A2: real = 8.00410000E+000
a2
- _A3: real = -1.30226000E+002
a3
- _A4: real = 3.82685000E+001
a4
- _A5: real = 6.95599000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.62334000E+000
b1
- _B2: real = 9.36393000E+000
b2
- _B3: real = 3.45114000E+001
b3
- _B4: real = -1.85684000E+001
b4
- _B5: real = -1.65190000E-001
b5
GGA_C_SOGGA11_X
To be used with HYB_GGA_X_SOGGA11_X
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = 7.82439000E+001
a1
- _A2: real = 2.57211000E+001
a2
- _A3: real = -1.38830000E+001
a3
- _A4: real = -9.87375000E+000
a4
- _A5: real = -1.41357000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = -7.92439000E+001
b1
- _B2: real = 1.63725000E+001
b2
- _B3: real = 2.08129000E+000
b3
- _B4: real = 7.50769000E+000
b4
- _B5: real = -1.01861000E+001
b5
GGA_C_SPBE
PBE correlation to be used with the SSB exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 0.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_TAU_HCTH
correlation part of tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.52620000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.36380000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.40800000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -3.37550000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.13850000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -9.08600000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -5.49000000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.74800000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_TCA
Tognetti, Cortona, Adamo
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_TM_LYP
Takkar and McCarthy reparametrization, also known as reLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 3.93000000E-002
Parameter a of LYP
- _B: real = 2.10000000E-001
Parameter b of LYP
- _C: real = 4.10000000E-001
Parameter c of LYP
- _D: real = 1.50000000E-001
Parameter d of LYP
GGA_C_TM_PBE
Thakkar and McCarthy reparametrization
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = -5.27280000E-002
beta constant
- _GAMMA: real = -1.56000000E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_W94
Wilson 94 (Eq. 25)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_WI
Wilson & Ivanov
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -6.52000000E-003
a parameter
- _B: real = 7.00000000E-004
b parameter
- _C: real = 2.10000000E-001
c parameter
- _D: real = 2.00000000E-003
d parameter
- _K: real = 1.00000000E-003
k parameter
GGA_C_WI0
Wilson & Ivanov initial version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -4.40000000E-001
a parameter
- _B: real = 3.24070000E-003
b parameter
- _C: real = 7.80000000E+000
c parameter
- _D: real = 7.30000000E-003
d parameter
- _K: real = 3.11000000E-004
k parameter
GGA_C_WL
Wilson & Levy
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.98090000E-002
beta constant
- _GAMMA: real = 2.04335577E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_ZPBEINT
spin-dependent gradient correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZPBESOL
spin-dependent gradient correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBEINT
another spin-dependent correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBELOC
PBEloc variation with enhanced compatibility with exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBESOL
another spin-dependent correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP1
gamma-TFvW form by Acharya et al [\(g = 1 - 1.412/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP2
gamma-TFvW form by Acharya et al [\(g = 1 - 1.332/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP3
gamma-TFvW form by Acharya et al [\(g = 1 - 1.513/N^{0.35}]\)
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP4
gamma-TFvW form by Acharya et al [\(g = l = 1/(1 + 1.332/N^{1/3})\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBEINT
interpolated version of APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_BALTIN
TF-lambda-vW form by Baltin (l = 5/9)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 5.55555556E-001
Lambda
GGA_K_DK
DePristo and Kress
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 1.32613122E-004
coefficient for x^4 in numerator
- _A3: real = -5.54039864E-007
coefficient for x^6 in numerator
- _A4: real = 2.29777723E-009
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 9.28407210E-005
coefficient for x^4 in denominator
- _B3: real = 8.39862070E-008
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_ERNZERHOF
Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.35000000E+002
constant term in numerator
- _A1: real = 4.60748620E-001
coefficient for x^2 in numerator
- _A2: real = 1.35388578E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.35000000E+002
constant term in denominator
- _B1: real = 4.93659235E-002
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_EXP4
Intermediate form between PBE3 and PBE4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_B88
Fuentealba & Reyes (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_PW86
Fuentealba & Reyes (PW86 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GDS08
Combined analytical theory with Monte Carlo sampling
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GE2
Second-order gradient expansion of the kinetic energy density
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.11111111E-001
Lambda
GGA_K_GHDS10
As GDS08 but for an electron gas with spin
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GHDS10R
Reparametrized GHDS10
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GOLDEN
TF-lambda-vW form by Golden (l = 13/45)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.88888889E-001
Lambda
GGA_K_GP85
gamma-TFvW form by Ghosh and Parr
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GR
gamma-TFvW form by Gazquez and Robles
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LC94
Lembarki & Chermette
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 9.39070000E-002
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.63200000E+001
b parameter
- _C: real = 2.66080000E-001
c parameter
- _D: real = -8.09615000E-002
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 5.77670000E-005
f parameter
GGA_K_LGAP
LGAP by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.00000000E-001
kappa parameter
- _MU1: real = 1.63750000E-002
mu1 parameter
- _MU2: real = 2.31734070E-001
mu2 parameter
- _MU3: real = 3.65365165E-002
mu3 parameter
GGA_K_LGAP_GE
LGAP-GE by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU1: real = 1.31000000E-002
mu1 parameter
- _MU2: real = 1.85280000E-001
mu2 parameter
- _MU3: real = 2.62000000E-002
mu3 parameter
GGA_K_LIEB
TF-lambda-vW form by Lieb (l = 0.185909191)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.85909191E-001
Lambda
GGA_K_LKT
Luo-Karasiev-Trickey GGA kinetic
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.30000000E+000
a
GGA_K_LLP
Lee, Lee & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LUDENA
gamma-TFvW form by Ludena
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_MEYER
Meyer, Wang, and Young
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL1
Ou-Yang and Levy v.1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL2
Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PBE2
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.94200000E-001
a
- _C1: real = 2.03090000E+000
c1
- _C2: real = 0.00000000E+000
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE3
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.13550000E+000
a
- _C1: real = -3.74250000E+000
c1
- _C2: real = 5.02580000E+001
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE4
Four parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.71070000E+000
a
- _C1: real = -7.23330000E+000
c1
- _C2: real = 6.16450000E+001
c2
- _C3: real = -9.36830000E+001
c3
GGA_K_PEARSON
Pearson 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PERDEW
Perdew
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.45458339E+000
coefficient for x^2 in numerator
- _A2: real = 4.43216173E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.45153587E+000
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_PG1
PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU: real = 1.00000000E+000
Prefactor in exponent
GGA_K_RATIONAL_P
RATIONAL\(^{p}\) by Lehtomaki and Lopez-Acevedo (by default \(p=3/2\), \(C_{2}=0.7687\))
- SCALE: real = 1.00000000E+000
Scales this functional
- _C2: real = 7.68700000E-001
Coefficient for s^2
- _P: real = 1.50000000E+000
Exponent
GGA_K_REVAPBE
revised APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_REVAPBEINT
interpolated version of revAPBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TFVW
Thomas-Fermi plus von Weiszaecker correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_TFVW_OPT
empirically optimized gamma-TFvW form
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 6.97000000E-001
Gamma
- _LAMBDA: real = 5.99000000E-001
Lambda
GGA_K_THAKKAR
Thakkar 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TKVLN
Trickey, Karasiev, and Vela
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW1
Tran and Wesolowski set 1 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW2
Tran and Wesolowski set 2 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW3
Tran and Wesolowski set 3 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW4
Tran and Wesolowski set 4 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_VJKS
Vitos, Johansson, Kollar, and Skriver
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.47176273E-002
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = -1.92041595E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.07140509E-002
coefficient for x^2 in denominator
- _B2: real = 1.16704954E-005
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VSK
Vitos, Skriver, and Kollar
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = 1.00849663E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 3.67722064E-006
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VT84F
VT84F by Karasiev et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.29650000E+000
alpha parameter
- _MU: real = 2.77800000E+000
mu parameter
GGA_K_VW
von Weiszaecker correction to Thomas-Fermi
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 0.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_YT65
TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.00000000E-001
Lambda
GGA_XC_B97_3C
Becke 97-3c by Grimme et. al.
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.35047000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.53210300E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.53015750E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.43788000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.44442000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.63743600E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.07661600E+000
u^0 coefficient for exchange
- _CX1: real = -4.69912000E-001
u^1 coefficient for exchange
- _CX2: real = 3.32244200E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_D
Becke 97-D
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.90410000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.30270000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49712000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.23400000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.56208000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.94293000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08662000E+000
u^0 coefficient for exchange
- _CX1: real = -5.21270000E-001
u^1 coefficient for exchange
- _CX2: real = 3.25429000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_GGA1
Becke 97 GGA-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.96100000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.70600000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49820000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.88300000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.11700000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.32350000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.10680000E+000
u^0 coefficient for exchange
- _CX1: real = -8.76500000E-001
u^1 coefficient for exchange
- _CX2: real = 4.26390000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_BEEFVDW
BEEF-vdW exchange-correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_EDF1
EDF1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_HCTH_120
HCTH/120
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.14730000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.92982000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.47073000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.31098000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.13234000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.89508000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.60699000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.32917000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.99247000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.48531000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09163000E+000
u^0 coefficient for exchange
- _CX1: real = -7.47215000E-001
u^1 coefficient for exchange
- _CX2: real = 5.07833000E+000
u^2 coefficient for exchange
- _CX3: real = -4.10746000E+000
u^3 coefficient for exchange
- _CX4: real = 1.17173000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_147
HCTH/147
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.42352000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.01464000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.83822000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.50329000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.04284000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62576000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.71436000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.30636000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.05747000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 8.85429000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09025000E+000
u^0 coefficient for exchange
- _CX1: real = -7.99194000E-001
u^1 coefficient for exchange
- _CX2: real = 5.57212000E+000
u^2 coefficient for exchange
- _CX3: real = -5.86760000E+000
u^3 coefficient for exchange
- _CX4: real = 3.04544000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407
HCTH/407
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.89076000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.42374000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.92218000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 4.25721000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.20052000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.18777000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.40292000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 5.61741000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -9.17923000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 6.24798000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08184000E+000
u^0 coefficient for exchange
- _CX1: real = -5.18339000E-001
u^1 coefficient for exchange
- _CX2: real = 3.42562000E+000
u^2 coefficient for exchange
- _CX3: real = -2.62901000E+000
u^3 coefficient for exchange
- _CX4: real = 2.28855000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407P
HCTH/407+
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.36040000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.00750000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.06110000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.94180000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.03020000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.04790000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.98070000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.28900000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.64460000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08018000E+000
u^0 coefficient for exchange
- _CX1: real = -4.11700000E-001
u^1 coefficient for exchange
- _CX2: real = 2.43680000E+000
u^2 coefficient for exchange
- _CX3: real = 1.38900000E+000
u^3 coefficient for exchange
- _CX4: real = -1.35290000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_93
HCTH/93
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.29974000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.35287000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.15430000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 8.08564000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.47857000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22601000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -3.38622000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.25170000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.02496000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.55396000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09320000E+000
u^0 coefficient for exchange
- _CX1: real = -7.44056000E-001
u^1 coefficient for exchange
- _CX2: real = 5.59920000E+000
u^2 coefficient for exchange
- _CX3: real = -6.78549000E+000
u^3 coefficient for exchange
- _CX4: real = 4.49357000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P14
HCTH p=1/4
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.21827000E-002
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.56466000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35529000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.33820000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -3.17493000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.82414000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.18843000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.78512000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.39795000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -8.76909000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.03161000E+000
u^0 coefficient for exchange
- _CX1: real = -3.60781000E-001
u^1 coefficient for exchange
- _CX2: real = 3.51994000E+000
u^2 coefficient for exchange
- _CX3: real = -4.95944000E+000
u^3 coefficient for exchange
- _CX4: real = 2.41165000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P76
HCTH p=7/6
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.92949000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -5.73335000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 5.08757000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.35475000E+002
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.01268000E+002
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -3.92143000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.10098000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -9.14050000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.59723000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.07184000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.16525000E+000
u^0 coefficient for exchange
- _CX1: real = -5.83033000E-001
u^1 coefficient for exchange
- _CX2: real = 2.51769000E+000
u^2 coefficient for exchange
- _CX3: real = 3.81278000E+000
u^3 coefficient for exchange
- _CX4: real = -5.45906000E+000
u^4 coefficient for exchange
GGA_XC_HLE16
high local exchange 2016
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 2.94538000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.21187000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -9.61090000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.12860500E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.10026000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.93885000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.20146000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.80870500E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -4.58961500E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.12399000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.35230000E+000
u^0 coefficient for exchange
- _CX1: real = -6.47923750E-001
u^1 coefficient for exchange
- _CX2: real = 4.28202500E+000
u^2 coefficient for exchange
- _CX3: real = -3.28626250E+000
u^3 coefficient for exchange
- _CX4: real = 2.86068750E+000
u^4 coefficient for exchange
GGA_XC_KT1
Keal and Tozer, version 1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT2
Keal and Tozer, version 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT3
Keal and Tozer, version 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP
Functional for organometallic chemistry
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP2
Functional for barrier heights
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MPWLYP1W
mPWLYP1w
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_NCAP
NCAP exchange + P86 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OBLYP_D
oBLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPBE_D
oPBE-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPWLYP_D
oPWLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBE1W
PBE1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBELYP1W
PBELYP1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH1
Tozer and Handy v. 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -7.28255000E-001
w[0]
- _W_10: real = 4.61795000E-002
w[10]
- _W_11: real = -7.57191000E-003
w[11]
- _W_12: real = -2.42717000E-003
w[12]
- _W_13: real = 4.28140000E-002
w[13]
- _W_14: real = -7.44891000E-002
w[14]
- _W_15: real = 3.86577000E-002
w[15]
- _W_16: real = -3.52519000E-001
w[16]
- _W_17: real = 2.19805000E+000
w[17]
- _W_18: real = -3.72927000E+000
w[18]
- _W_19: real = 1.94441000E+000
w[19]
- _W_1: real = 3.31699000E-001
w[1]
- _W_20: real = 1.28877000E-001
w[20]
- _W_2: real = -1.02946000E+000
w[2]
- _W_3: real = 2.35703000E-001
w[3]
- _W_4: real = -8.76221000E-002
w[4]
- _W_5: real = 1.40854000E-001
w[5]
- _W_6: real = 3.36982000E-002
w[6]
- _W_7: real = -3.53615000E-002
w[7]
- _W_8: real = 4.97930000E-003
w[8]
- _W_9: real = -6.45900000E-002
w[9]
GGA_XC_TH2
Tozer and Handy v. 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH3
Tozer and Handy v. 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH4
Tozer and Handy v. 4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH_FC
Tozer and Handy v. FC
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCFO
Tozer and Handy v. FCFO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = -6.77146000E-003
w[12]
- _W_13: real = 5.15199000E-002
w[13]
- _W_14: real = -8.74213000E-002
w[14]
- _W_15: real = 4.23827000E-002
w[15]
- _W_16: real = 4.31940000E-001
w[16]
- _W_17: real = -6.91153000E-001
w[17]
- _W_18: real = -6.37866000E-001
w[18]
- _W_19: real = 1.07565000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCO
Tozer and Handy v. FCO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -9.62998000E-001
w[0]
- _W_10: real = 3.83072000E-002
w[10]
- _W_11: real = -5.26905000E-003
w[11]
- _W_12: real = -3.81514000E-003
w[12]
- _W_13: real = 3.21541000E-002
w[13]
- _W_14: real = -5.68280000E-002
w[14]
- _W_15: real = 2.88585000E-002
w[15]
- _W_16: real = 3.68326000E-001
w[16]
- _W_17: real = -3.28799000E-001
w[17]
- _W_18: real = -1.22595000E+000
w[18]
- _W_19: real = 1.36412000E+000
w[19]
- _W_1: real = 8.60233000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.54092000E+000
w[2]
- _W_3: real = 3.81602000E-001
w[3]
- _W_4: real = -2.10208000E-001
w[4]
- _W_5: real = 3.91496000E-001
w[5]
- _W_6: real = -1.07660000E-001
w[6]
- _W_7: real = -1.05324000E-002
w[7]
- _W_8: real = 8.37384000E-003
w[8]
- _W_9: real = -6.17859000E-002
w[9]
GGA_XC_TH_FL
Tozer and Handy v. FL
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -1.06141000E+000
w[0]
- _W_10: real = 0.00000000E+000
w[10]
- _W_11: real = 0.00000000E+000
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 8.98203000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.34439000E+000
w[2]
- _W_3: real = 3.02369000E-001
w[3]
- _W_4: real = 0.00000000E+000
w[4]
- _W_5: real = 0.00000000E+000
w[5]
- _W_6: real = 0.00000000E+000
w[6]
- _W_7: real = 0.00000000E+000
w[7]
- _W_8: real = 0.00000000E+000
w[8]
- _W_9: real = 0.00000000E+000
w[9]
GGA_XC_VV10
Vydrov and Van Voorhis
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 5.90000000E+000
VV10 b parameter
- _C: real = 9.30000000E-003
VV10 C parameter
GGA_XC_XLYP
XLYP
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86
Becke 86 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86_MGC
Becke 86 with modified gradient correction for 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B88
Becke 88 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_PBE
Perdew, Burke & Ernzerhof in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_AIRY
Constantin et al based on the Airy gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 3.47380400E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 1.33983631E+002
a5 parameter
- _A6: real = 3.21706300E+000
a6 parameter
- _A7: real = 1.36707378E+002
a7 parameter
- _A8: real = 3.22347600E+000
a8 parameter
- _A9: real = 2.67548400E+000
a9 parameter
GGA_X_AK13
Armiento & Kuemmel 2013
- SCALE: real = 1.00000000E+000
Scales this functional
- _B1: real = 1.74959016E+000
B1
- _B2: real = -1.62613337E+000
B2
GGA_X_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _C: real = 7.16800000E-001
c
GGA_X_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.60000000E-001
Coefficient of the 2nd order expansion
GGA_X_B86
Becke 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.86878069E-003
Small x limit
- _GAMMA: real = 4.00000000E-003
Parameter in the denominator
- _OMEGA: real = 1.00000000E+000
Exponent of denominator
GGA_X_B86_MGC
Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.02997989E-003
Small x limit
- _GAMMA: real = 7.00000000E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B86_R
Revised Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.85566417E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B88
Becke 88
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88M
Becke 88 reoptimized to be used with tau1
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.50000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
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: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_BAYESIAN
Bayesian best fit for the enhancement factor
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BCGP
Burke, Cancio, Gould, and Pittalis
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.49000000E-001
Coefficient of the 2nd order expansion
GGA_X_BEEFVDW
BEEF-vdW exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BKL1
Type-I band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 2.50000000E+000
beta
- _GAMMA: real = 9.80000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BKL2
Type-II band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 5.00000000E-001
beta
- _GAMMA: real = 9.60000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BPCCAC
BPCCAC (GRAC for the energy)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_C09X
C09x to be used with the VdW of Rutgers-Chalmers
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_CAP
Correct Asymptotic Potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHAOAX: real = -2.19514973E-001
alphaoAx
- _C: real = 5.24053395E-002
c
GGA_X_CHACHIYO
Chachiyo exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_DK87_R1
dePristo & Kress 87 version R1
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61504000E-001
a1 parameter
- _ALPHA: real = 1.00000000E+000
alpha parameter
- _B1: real = 4.42860000E-002
b1 parameter
GGA_X_DK87_R2
dePristo & Kress 87 version R2
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61213000E-001
a1 parameter
- _ALPHA: real = 9.80000000E-001
alpha parameter
- _B1: real = 4.20760000E-002
b1 parameter
GGA_X_EB88
Non-empirical (excogitated) B88 functional of Becke and Elliott
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.96850263E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_ECMV92
Engel, Chevary, Macdonald and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 2.78428000E+001
a1
- _A2: real = 1.17683000E+001
a2
- _A3: real = 0.00000000E+000
a3
- _B1: real = 2.75026000E+001
b1
- _B2: real = 5.77280000E+000
b2
- _B3: real = 0.00000000E+000
b3
GGA_X_EV93
Engel and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 1.64712700E+000
a1
- _A2: real = 9.80118000E-001
a2
- _A3: real = 1.73990000E-002
a3
- _B1: real = 1.52367100E+000
b1
- _B2: real = 3.67229000E-001
b2
- _B3: real = 1.12820000E-002
b3
GGA_X_FD_LB94
Functional derivative recovered from the stray LB94 potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.00000000E-002
beta parameter
GGA_X_FD_REVLB94
Revised FD_LB94
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.00000000E-003
beta parameter
GGA_X_FT97_A
Filatov & Thiel 97 (version A)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.93000000E-003
beta0
- _BETA1: real = 0.00000000E+000
beta1
- _BETA2: real = 0.00000000E+000
beta2
GGA_X_FT97_B
Filatov & Thiel 97 (version B)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.91364400E-003
beta0
- _BETA1: real = 9.47416900E-004
beta1
- _BETA2: real = 6.25574632E+006
beta2
GGA_X_G96
Gill 96
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_GAM
Minnesota GAM exhange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.32730000E+000
_CC00
- _CC01: real = 8.86102000E-001
_CC01
- _CC02: real = -5.73833000E+000
_CC02
- _CC03: real = 8.60197000E+000
_CC03
- _CC10: real = -7.86018000E-001
_CC10
- _CC11: real = -4.78787000E+000
_CC11
- _CC12: real = 3.90989000E+000
_CC12
- _CC13: real = -2.11611000E+000
_CC13
- _CC20: real = 8.02575000E-001
_CC20
- _CC21: real = 1.44363000E+001
_CC21
- _CC22: real = 8.42735000E+000
_CC22
- _CC23: real = -6.21552000E+000
_CC23
- _CC30: real = -1.42331000E-001
_CC30
- _CC31: real = -1.34598000E+001
_CC31
- _CC32: real = 1.52355000E+000
_CC32
- _CC33: real = -1.00530000E+001
_CC33
GGA_X_GG99
Gilbert and Gill 1999
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _C0: real = 1.09878000E+000
LDA coefficient
- _C1: real = -2.51173000E+000
B88 coefficient
- _C2: real = 1.56233000E-002
dB88/dbeta coefficient
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_HJS_B88
HJS screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 9.68615000E-003
a0
- _A1: real = -2.42498000E-002
a1
- _A2: real = 2.59009000E-002
a2
- _A3: real = -1.36606000E-002
a3
- _A4: real = 3.09606000E-003
a4
- _A5: real = -7.32583000E-005
a5
- _B0: real = -2.50356000E+000
b0
- _B1: real = 2.79656000E+000
b1
- _B2: real = -1.79401000E+000
b2
- _B3: real = 7.14888000E-001
b3
- _B4: real = -1.65924000E-001
b4
- _B5: real = 1.18379000E-002
b5
- _B6: real = 3.78060000E-003
b6
- _B7: real = -1.57905000E-004
b7
- _B8: real = 1.45323000E-006
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B88_V2
HJS screened exchange B88 corrected version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.53933000E-002
a0
- _A1: real = -6.73075000E-002
a1
- _A2: real = 8.91476000E-002
a2
- _A3: real = -4.54168000E-002
a3
- _A4: real = -7.65813000E-003
a4
- _A5: real = 1.42506000E-002
a5
- _B0: real = -2.65060000E+000
b0
- _B1: real = 3.91108000E+000
b1
- _B2: real = -3.31509000E+000
b2
- _B3: real = 1.54485000E+000
b3
- _B4: real = -1.98386000E-001
b4
- _B5: real = -1.36112000E-001
b5
- _B6: real = 6.47862000E-002
b6
- _B7: real = 1.59586000E-002
b7
- _B8: real = -2.45066000E-004
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B97X
HJS screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.73550000E-003
a0
- _A1: real = 4.32970000E-002
a1
- _A2: real = -6.69379000E-002
a2
- _A3: real = 6.99060000E-002
a3
- _A4: real = -4.74635000E-002
a4
- _A5: real = 1.53092000E-002
a5
- _B0: real = 1.58279000E+001
b0
- _B1: real = -2.68145000E+001
b1
- _B2: real = 1.78127000E+001
b2
- _B3: real = -5.98246000E+000
b3
- _B4: real = 1.25408000E+000
b4
- _B5: real = -2.70783000E-001
b5
- _B6: real = 9.19536000E-002
b6
- _B7: real = -1.40960000E-002
b7
- _B8: real = 4.54660000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE
HJS screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.59941000E-002
a0
- _A1: real = 8.52995000E-002
a1
- _A2: real = -1.60368000E-001
a2
- _A3: real = 1.52645000E-001
a3
- _A4: real = -9.71263000E-002
a4
- _A5: real = 4.22061000E-002
a5
- _B0: real = 5.33319000E+000
b0
- _B1: real = -1.24780000E+001
b1
- _B2: real = 1.10988000E+001
b2
- _B3: real = -5.11013000E+000
b3
- _B4: real = 1.71468000E+000
b4
- _B5: real = -6.10380000E-001
b5
- _B6: real = 3.07555000E-001
b6
- _B7: real = -7.70547000E-002
b7
- _B8: real = 3.34840000E-002
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE_SOL
HJS screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 4.73330000E-003
a0
- _A1: real = 4.03304000E-002
a1
- _A2: real = -5.74615000E-002
a2
- _A3: real = 4.35395000E-002
a3
- _A4: real = -2.16251000E-002
a4
- _A5: real = 6.37210000E-003
a5
- _B0: real = 8.52056000E+000
b0
- _B1: real = -1.39885000E+001
b1
- _B2: real = 9.28583000E+000
b2
- _B3: real = -3.27287000E+000
b3
- _B4: real = 8.43499000E-001
b4
- _B5: real = -2.35543000E-001
b5
- _B6: real = 8.47074000E-002
b6
- _B7: real = -1.71561000E-002
b7
- _B8: real = 5.05520000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HTBS
Haas, Tran, Blaha, and Schwarz
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_ITYH
Short-range recipe for B88 functional - erf
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 2.00000000E-001
screening parameter
GGA_X_ITYH_OPTX
Short-range recipe for OPTX functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
- _OMEGA: real = 2.00000000E-001
omega
GGA_X_ITYH_PBE
Short-range recipe for PBE functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_X_KGG99
Gilbert and Gill 1999 (mixed)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_KT1
Exchange part of Keal and Tozer version 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _DELTA: real = 1.00000000E-001
delta
- _GAMMA: real = -6.00000000E-003
gamma
GGA_X_LAG
Local Airy Gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 0.00000000E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 0.00000000E+000
a5 parameter
- _A6: real = 0.00000000E+000
a6 parameter
- _A7: real = 0.00000000E+000
a7 parameter
- _A8: real = 0.00000000E+000
a8 parameter
- _A9: real = 0.00000000E+000
a9 parameter
GGA_X_LAMBDA_CH_N
lambda_CH(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.21500000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_LO_N
lambda_LO(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.27300000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_OC2_N
lambda_OC2(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.00000000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LB
van Leeuwen & Baerends
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LBM
van Leeuwen & Baerends modified
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LG93
Lacks & Gordon 93
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LSPBE
lsPBE, a PW91-like modification of PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.45165000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LSRPBE
lsRPBE, a PW91-like modification of RPBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 6.80892000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LV_RPW86
Berland and Hyldgaard
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MB88
Modified Becke 88 for proton transfer
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_MPBE
Adamo & Barone modification to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MPW91
mPW91 of Adamo & Barone
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.26000000E-003
a = 6 bt/X2S
- _EXPO: real = 3.72000000E+000
exponent of the power in the numerator
GGA_X_N12
Minnesota N12 exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.00000000E+000
_CC00
- _CC01: real = 5.07880000E-001
_CC01
- _CC02: real = 1.68233000E-001
_CC02
- _CC03: real = 1.28887000E-001
_CC03
- _CC10: real = 8.60211000E-002
_CC10
- _CC11: real = -1.71008000E+001
_CC11
- _CC12: real = 6.50814000E+001
_CC12
- _CC13: real = -7.01726000E+001
_CC13
- _CC20: real = -3.90755000E-001
_CC20
- _CC21: real = 5.13392000E+001
_CC21
- _CC22: real = -1.66220000E+002
_CC22
- _CC23: real = 1.42738000E+002
_CC23
- _CC30: real = 4.03611000E-001
_CC30
- _CC31: real = -3.44631000E+001
_CC31
- _CC32: real = 7.61661000E+001
_CC32
- _CC33: real = -2.41834000E+000
_CC33
GGA_X_NCAP
Nearly correct asymptotic potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.45111717E-001
alpha
- _BETA: real = 1.80856967E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 3.04121419E-001
zeta
GGA_X_NCAPR
Nearly correct asymptotic potential revised
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.43151038E-001
alpha
- _BETA: real = 1.79829466E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 5.00000000E-001
zeta
GGA_X_OL2
Exchange form based on Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 9.56457403E-002
aa
- _BB: real = 9.56457403E-002
bb
- _CC: real = 4.09883361E+000
cc
GGA_X_OPTB86B_VDW
Becke 86 reoptimized for use with vdW functional of Dion et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.03151949E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_OPTB88_VDW
opt-Becke 88 for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.36865924E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.98131701E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_OPTPBE_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_OPTX
Handy & Cohen OPTX 01
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
GGA_X_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEA
Madsen 07
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 4.37000000E-001
Asymptotic value of the enhancement function
- _MU: real = 3.46000000E-001
Coefficient of the 2nd order expansion
GGA_X_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.97000000E-001
defines the width of the interpolation
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MUGE: real = 1.23456790E-001
Limiting value for small s
- _MUPBE: real = 2.19514973E-001
Limiting value for large s
GGA_X_PBEK1_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.00000000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEPOW
PBE power
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBETRANS
Gradient-regulated connection-based correction for the PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBE_ERF_GWS
Short ranged PBE exchange (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 1.90000000E+001
exponent in short-range b-expansion
- _B_PBE: real = 2.19514973E-001
original b (AKA mu) from PBE
- _KAPPA: real = 8.04000000E-001
kappa from PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_X_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameter values used in Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000424E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510241E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_JSJR
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.51333934E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOD
Perdew, Burke & Ernzerhof with less precise value for beta
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19516451E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.75830000E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_R
Revised PBE from Zhang & Yang
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.24500000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.23456790E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_TCA
PBE revised by Tognetti et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.22700000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PW86
Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.29600000E+000
Coefficient of s^2 term
- _BB: real = 1.40000000E+001
Coefficient of s^4 term
- _CC: real = 2.00000000E-001
Coefficient of s^6 term
GGA_X_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.96450000E-001
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.79560000E+000
b parameter
- _C: real = 2.74300000E-001
c parameter
- _D: real = -1.50800000E-001
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 4.00000000E-003
f parameter
GGA_X_PW91_MOD
PW91, alternate version with more digits
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.20000000E-003
a = 6 bt/X2S
- _EXPO: real = 4.00000000E+000
exponent of the power in the numerator
GGA_X_Q1D
Functional for quasi-1D systems
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_REVSSB_D
Revised Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.08213800E+000
A, Constant s limit
- _B: real = 1.77998000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.46582000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.77998000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.28467300E+000
E in D s^2/(1 + E s^4)
- _F: real = 1.00000000E+000
F, prefactor for KT term
- _U: real = -6.18168000E-001
u, reweighting of KT and SSB terms
GGA_X_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_RPBE
Hammer, Hansen, and Norskov
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_RPW86
Refitted Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.85100000E+000
Coefficient of s^2 term
- _BB: real = 1.73300000E+001
Coefficient of s^4 term
- _CC: real = 1.63000000E-001
Coefficient of s^6 term
GGA_X_S12G
Swart 2012 GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.03842032E+000
A parameter
- _B: real = 7.18579680E-001
B parameter
- _C: real = 4.03198000E-003
C parameter
- _D: real = 1.04596000E-003
D parameter
- _E: real = 5.94635000E-003
E parameter
GGA_X_SFAT
Short-range recipe for B88 functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SFAT_PBE
Short-range recipe for PBE functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA
Second-order generalized gradient approximation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -2.95535000E+000
a1
- _A2: real = 1.57974000E+001
a2
- _A3: real = -9.11804000E+001
a3
- _A4: real = 9.62030000E+001
a4
- _A5: real = 1.86830000E-001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.50743000E+000
b1
- _B2: real = -1.29523000E+001
b2
- _B3: real = 4.97870000E+001
b3
- _B4: real = -3.32545000E+001
b4
- _B5: real = -1.11396000E+001
b5
- _KAPPA: real = 5.52000000E-001
kappa
- _MU: real = 1.23456790E-001
mu
GGA_X_SSB
Swart, Sola and Bickelhaupt
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07176900E+000
A, Constant s limit
- _B: real = 1.37574000E-001
B in B s^2/(1 + C s^2)
- _C: real = 1.87883000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.37574000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.63531500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.95010000E-001
F, prefactor for KT term
- _U: real = -1.20564300E+000
u, reweighting of KT and SSB terms
GGA_X_SSB_D
Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07996600E+000
A, Constant s limit
- _B: real = 1.97465000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.72729000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.97465000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 5.87364500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.49488000E-001
F, prefactor for KT term
- _U: real = -7.49940000E-001
u, reweighting of KT and SSB terms
GGA_X_SSB_SW
Swart, Sola and Bickelhaupt correction to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
A, Constant s limit
- _B: real = 1.91458000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.54433000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.80708000E-001
D in D s^2/(1 + E s^4)
- _E: real = 4.03667400E+000
E in D s^2/(1 + E s^4)
GGA_X_VMT84_GE
VMT{8,4} with constraint satisfaction with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT84_PBE
VMT{8,4} with constraint satisfaction with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_GE
Vela, Medel, and Trickey with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_PBE
Vela, Medel, and Trickey with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WC
Wu & Cohen
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WPBEH
short-range part of the PBE (default w=0 gives PBEh)
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 0.00000000E+000
screening parameter
GGA_X_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 9.19540000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.32140000E-001
Coefficient of the 2nd order expansion
GV09
Combination of three different exchange hole models
- CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]
Defines cutoff for lower integration boundary
- GAMMA: real = 1.00000000E+000
Parameter for Becke Roussel hole
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
HCTH
Uses the HCTH class of functionals
- PARAMETER_SET: enum = 120
Usage: PARAMETER_SET 407
Valid values:
93120147407HLE
Which version of the parameters should be used
HYB_GGA_XC_APBE0
Hybrid based on APBE
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_APF
APF hybrid functional
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B1LYP
B1LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1PW91
B1PW91
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1WC
B1WC
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.60000000E-001
Fraction of exact exchange
HYB_GGA_XC_B3LYP
B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP3
B3LYP with VWN functional 3 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP5
B3LYP with VWN functional 5 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYPS
B3LYP*
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.50000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP_MCM1
B3LYP-MCM1
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 1.98600000E-001
Fraction of exact exchange
- _P3: real = 6.70900000E-001
Fraction of non-local exchange correction
- _P4: real = 8.02900000E-001
Fraction of local exchange
- _P5: real = 1.13830000E+000
Fraction of non-local correlation correction
- _P6: real = 9.60400000E-001
Fraction of local correlation
HYB_GGA_XC_B3LYP_MCM2
B3LYP-MCM2
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 2.22800000E-001
Fraction of exact exchange
- _P3: real = 7.29000000E-001
Fraction of non-local exchange correction
- _P4: real = 8.08000000E-001
Fraction of local exchange
- _P5: real = 9.42100000E-001
Fraction of non-local correlation correction
- _P6: real = 9.58900000E-001
Fraction of local correlation
HYB_GGA_XC_B3P86
B3P86
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3P86_NWCHEM
B3P86, NWChem version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B3PW91
The original (ACM, B3PW91) hybrid of Becke
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B5050LYP
B5050LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 4.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B97
Becke 97
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.45400000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.47100000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.59610000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.73700000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.34870000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.48680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.09400000E-001
u^0 coefficient for exchange
- _CX1: real = 5.07300000E-001
u^1 coefficient for exchange
- _CX2: real = 7.48100000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.94300000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1
Becke 97-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.55689000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.88552000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -5.47869000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.20011000E-002
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.71681000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.87103000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.89518000E-001
u^0 coefficient for exchange
- _CX1: real = 5.73805000E-001
u^1 coefficient for exchange
- _CX2: real = 6.60975000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1P
version of B97 by Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.25300000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.34310000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22800000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.36780000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.50680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.77300000E-001
u^0 coefficient for exchange
- _CX1: real = 2.14900000E-001
u^1 coefficient for exchange
- _CX2: real = 1.52040000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.50000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_2
Becke 97-2
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.99849000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 1.40626000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.44060000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.85808000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -6.91682000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.94796000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.27642000E-001
u^0 coefficient for exchange
- _CX1: real = 4.78400000E-002
u^1 coefficient for exchange
- _CX2: real = 1.76125000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_3
Becke 97-3
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.13383000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.81196700E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 7.43130200E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.96934200E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.17442300E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62364900E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.32298000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 6.35919100E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -7.46400200E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.82708200E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.33464800E-001
u^0 coefficient for exchange
- _CX1: real = 2.92527000E-001
u^1 coefficient for exchange
- _CX2: real = 3.33878900E+000
u^2 coefficient for exchange
- _CX3: real = -1.05115800E+001
u^3 coefficient for exchange
- _CX4: real = 1.06090700E+001
u^4 coefficient for exchange
- _CXX: real = 2.69288000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_K
Boese-Martin for Kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.58613000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -6.20977000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 6.46106000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.23550000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.65399000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.20694000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 5.07863000E-001
u^0 coefficient for exchange
- _CX1: real = 1.46873000E+000
u^1 coefficient for exchange
- _CX2: real = -1.51301000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 4.20000000E-001
coefficient for exact exchange
HYB_GGA_XC_BHANDH
BHandH i.e. BHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BHANDHLYP
BHandHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BLYP35
BLYP35
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 3.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_CAMH_B3LYP
CAM version of B3LYP, tuned for TDDFT
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 5.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.10000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_B3LYP
CAMY version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.40000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_BLYP
CAMY version of BLYP
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CAMY_PBEH
CAMY hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of exact exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_B3LYP
CAM version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAM_O3LYP
CAM-O3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 9.26200000E-001
fraction of LDA exchage
- _C: real = 8.13300000E-001
fraction of OPTX gradient correction
- _CLR: real = 8.00000000E-001
fraction of long-range HF exchange
- _CLYP: real = 8.10000000E-001
fraction of LYP correlation
- _CSR: real = 1.16100000E-001
fraction of short-range HF exchange
- _OMEGA: real = 3.30000000E-001
range separation parameter
HYB_GGA_XC_CAM_PBEH
CAM hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_00
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 9.10000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 2.90000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_01
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.10000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_02
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 1.00000000E+000
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.20000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.35000000E-001
Range separation parameter
HYB_GGA_XC_CAP0
Correct Asymptotic Potential hybrid
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CASE21
CASE21: Constrained And Smoothed semi-Empirical 2021 functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 2.50000000E-001
ax parameter
- _CC0: real = 1.14597000E+000
cc0 parameter
- _CC1: real = 9.98463000E-001
cc1 parameter
- _CC2: real = 8.60252000E-001
cc2 parameter
- _CC3: real = 7.30431000E-001
cc3 parameter
- _CC4: real = 5.97762000E-001
cc4 parameter
- _CC5: real = 4.57063000E-001
cc5 parameter
- _CC6: real = 3.08760000E-001
cc6 parameter
- _CC7: real = 1.55654000E-001
cc7 parameter
- _CC8: real = 7.45555000E-005
cc8 parameter
- _CC9: real = -1.55941600E-001
cc9 parameter
- _CX0: real = 8.89402000E-001
cx0 parameter
- _CX1: real = 9.97849000E-001
cx1 parameter
- _CX2: real = 1.11912000E+000
cx2 parameter
- _CX3: real = 1.24555000E+000
cx3 parameter
- _CX4: real = 1.35175000E+000
cx4 parameter
- _CX5: real = 1.44740000E+000
cx5 parameter
- _CX6: real = 1.54252000E+000
cx6 parameter
- _CX7: real = 1.63761000E+000
cx7 parameter
- _CX8: real = 1.73269000E+000
cx8 parameter
- _CX9: real = 1.82777000E+000
cx9 parameter
- _GAMMAC: real = 1.49869874E+001
gammac parameter
- _GAMMAX: real = 2.73028573E-001
gammax parameter
HYB_GGA_XC_EDF2
EDF2
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HAPBE
Hybrid based in APBE and zvPBEloc
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HFLYP
HF + LYP correlation
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B88
HJS hybrid screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B97X
HJS hybrid screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE
HJS hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE_SOL
HJS hybrid screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HPBEINT
hPBEint
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.66666667E-001
Mixing parameter
HYB_GGA_XC_HSE03
HSE03
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.06066017E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.88988157E-001
Screening parameter for PBE
HYB_GGA_XC_HSE06
HSE06
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.10000000E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.10000000E-001
Screening parameter for PBE
HYB_GGA_XC_HSE12
HSE12
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.13000000E-001
Mixing parameter
- _OMEGA_HF: real = 9.78977840E-002
Screening parameter for HF
- _OMEGA_PBE: real = 9.78977840E-002
Screening parameter for PBE
HYB_GGA_XC_HSE12S
HSE12 (short-range version)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.25000000E-001
Mixing parameter
- _OMEGA_HF: real = 2.15904302E-001
Screening parameter for HF
- _OMEGA_PBE: real = 2.15904302E-001
Screening parameter for PBE
HYB_GGA_XC_HSE_SOL
HSEsol
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_KMLYP
Kang-Musgrave hybrid
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.57000000E-001
Fraction of exact exchange
- _AC: real = 4.48000000E-001
Fraction of GGA correlation correction
HYB_GGA_XC_LB07
Livshits and Baer, empirical functional also used for IP tuning
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 5.00000000E-001
Range separation parameter
- _W: real = 9.00000000E-001
Fraction of short-range LDA exchange
HYB_GGA_XC_LCY_BLYP
LCY version of BLYP
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_LCY_PBE
LCY version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_LC_BLYP
LC version of BLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_LC_BLYPR
LC version of BLYP with correlation only in the short range
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_LC_BLYP_EA
LC version of BLYP for electron affinities
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.00000000E-001
Range separation parameter
HYB_GGA_XC_LC_BOP
LC version of B88
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.70000000E-001
Range separation parameter
HYB_GGA_XC_LC_PBEOP
LC version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_LC_QTP
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 1.00000000E+000
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 4.75000000E-001
Range separation parameter
HYB_GGA_XC_LC_VV10
Vydrov and Van Voorhis
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _B: real = 6.30000000E+000
VV10 b parameter
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _C: real = 8.90000000E-003
VV10 C parameter
- _OMEGA: real = 4.50000000E-001
Range separation constant
HYB_GGA_XC_LC_WPBE
Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 4.00000000E-001
Range separation constant
HYB_GGA_XC_LC_WPBE08_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 4.50000000E-001
Range separation constant
HYB_GGA_XC_LC_WPBEH_WHS
Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.50000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 4.00000000E-001
Range separation constant
HYB_GGA_XC_LC_WPBESOL_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 6.00000000E-001
Range separation constant
HYB_GGA_XC_LC_WPBE_WHS
Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 4.00000000E-001
Range separation constant
HYB_GGA_XC_LRC_WPBE
Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -1.00000000E+000
Fraction of short-range exact exchange
- _OMEGA: real = 3.00000000E-001
Range separation constant
HYB_GGA_XC_LRC_WPBEH
Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -8.00000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 2.00000000E-001
Range separation constant
HYB_GGA_XC_MB3LYP_RC04
B3LYP with RC04 LDA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
- _D: real = 5.70000000E-001
Correction factor for RC04 part
HYB_GGA_XC_MCAM_B3LYP
Modified CAM-B3LYP by Day, Nguyen and Pachter
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 3.80000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -1.90000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_MPW1K
mPW1K
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 4.28000000E-001
Fraction of exact exchange
HYB_GGA_XC_MPW1LYP
mPW1LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_MPW1PBE
mPW1PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_MPW1PW
mPW1PW
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_MPW3LYP
MPW3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.18000000E-001
Fraction of exact exchange
- _AC: real = 8.71000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.09000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_MPW3PW
MPW3PW of Adamo & Barone
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_MPWLYP1M
MPW with 1 par. for metals/LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-002
Fraction of exact exchange
HYB_GGA_XC_O3LYP
O3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.16100000E-001
fraction of HF exchange
- _B: real = 9.26200000E-001
fraction of LDA exchage
- _C: real = 8.13300000E-001
fraction of OPTX gradient correction
- _CLYP: real = 8.10000000E-001
fraction of LYP correlation
HYB_GGA_XC_OPB3LYP
opB3LYP: B3LYP reoptimized in 6-311++G(2d,2p) basis set
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.40000000E-001
Fraction of GGA correlation correction
- _AX: real = 6.70000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_PBE0_13
PBE0-1/3
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.33333333E-001
Mixing parameter
HYB_GGA_XC_PBE38
PBE38: PBE0 with 3/8 = 37.5% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.75000000E-001
Mixing parameter
HYB_GGA_XC_PBE50
PBE50
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.00000000E-001
Mixing parameter
HYB_GGA_XC_PBEB0
PBEbeta0
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
HYB_GGA_XC_PBEH
PBEH (PBE0)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
HYB_GGA_XC_PBE_2X
PBE-2X: PBE0 with 56% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.60000000E-001
Mixing parameter
HYB_GGA_XC_PBE_MOL0
PBEmol0
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
HYB_GGA_XC_PBE_MOLB0
PBEmolbeta0
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
HYB_GGA_XC_PBE_SOL0
PBEsol0
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
HYB_GGA_XC_QTP17
Global hybrid for vertical ionization potentials
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 6.20000000E-001
Fraction of exact exchange
- _AC: real = 8.00000000E-001
Fraction of GGA correlation correction
HYB_GGA_XC_RCAM_B3LYP
Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction
- SCALE: real = 1.00000000E+000
Scales this functional
- _AB88: real = 9.52380000E-001
Fraction of B88 exchange
- _ALPHA: real = 1.13331000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -9.49790000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_RELPBE0
relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds
- SCALE: real = 1.00000000E+000
Scales this functional
- _CBETAPBE: real = 6.79124948E-002
PBE correlation beta
- _CX: real = 2.31186549E-001
Fraction of HF exchange
- _SCALGGAC: real = 3.90518221E-001
GGA correlation scaling
- _SCALLDAC: real = 6.09481779E-001
LDA correlation scaling
- _XKAPPA: real = 1.00900884E+000
PBE exchange kappa
- _XMUEPBE: real = 4.10224217E-002
PBE exchange mu
HYB_GGA_XC_REVB3LYP
Revised B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.40000000E-001
Fraction of GGA correlation correction
- _AX: real = 6.70000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_SB98_1A
SB98 (1a)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.75483000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.98379000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -3.73540000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -8.17637000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -5.46760000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = 5.92163000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.45975000E-001
u^0 coefficient for exchange
- _CX1: real = 2.28183000E-001
u^1 coefficient for exchange
- _CX2: real = 7.49949000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.29015000E-001
coefficient for exact exchange
HYB_GGA_XC_SB98_1B
SB98 (1b)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.77621000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 9.31199000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.76973000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.44946000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.37073000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.13564000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.00103000E-001
u^0 coefficient for exchange
- _CX1: real = -8.41920000E-002
u^1 coefficient for exchange
- _CX2: real = 1.47742000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.99352000E-001
coefficient for exact exchange
HYB_GGA_XC_SB98_1C
SB98 (1c)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.39269000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 8.98121000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.91276000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.62077000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.12576000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.30465000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.10936000E-001
u^0 coefficient for exchange
- _CX1: real = 4.96090000E-001
u^1 coefficient for exchange
- _CX2: real = 7.72385000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.92416000E-001
coefficient for exact exchange
HYB_GGA_XC_SB98_2A
SB98 (2a)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.64641000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.05270000E-002
u^1 coefficient for opposite-spin correlation
- _COS2: real = -3.01966000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.26686000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.67146000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.22565000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.49200000E-001
u^0 coefficient for exchange
- _CX1: real = 4.02322000E-001
u^1 coefficient for exchange
- _CX2: real = 6.20779000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.32055000E-001
coefficient for exact exchange
HYB_GGA_XC_SB98_2B
SB98 (2b)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.65362000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 8.63300000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.61778000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.70473000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.24051000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -8.62711000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.70587000E-001
u^0 coefficient for exchange
- _CX1: real = 1.80767000E-001
u^1 coefficient for exchange
- _CX2: real = 9.55246000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.37978000E-001
coefficient for exact exchange
HYB_GGA_XC_SB98_2C
SB98 (2c)
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.34715000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 1.14105000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -5.33398000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -1.20163000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.82332000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.59412000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.90194000E-001
u^0 coefficient for exchange
- _CX1: real = 4.00271000E-001
u^1 coefficient for exchange
- _CX2: real = 8.32857000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.19847000E-001
coefficient for exact exchange
HYB_GGA_XC_TUNED_CAM_B3LYP
CAM version of B3LYP, tuned for excitations and properties
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -9.20100000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 1.50000000E-001
Range separation parameter
HYB_GGA_XC_WB97
wB97 range-separated functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -1.00000000E+000
fraction of short-range exchange
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.99051000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.70066000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.07292000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 8.88211000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.55352000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.18926000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -2.69452000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.70927000E+001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.00000000E+000
u^0 coefficient for exchange
- _CX1: real = 1.13116000E+000
u^1 coefficient for exchange
- _CX2: real = -2.74915000E+000
u^2 coefficient for exchange
- _CX3: real = 1.20900000E+001
u^3 coefficient for exchange
- _CX4: real = -5.71642000E+000
u^4 coefficient for exchange
- _OMEGA: real = 4.00000000E-001
range-separation constant
HYB_GGA_XC_WB97X
wB97X range-separated functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -8.42294000E-001
fraction of short-range exchange
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.37031000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.13995000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 6.58405000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -3.78132000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -4.33879000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.82308000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -3.17430000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.72901000E+001
u^4 coefficient for same-spin correlation
- _CX0: real = 8.42294000E-001
u^0 coefficient for exchange
- _CX1: real = 7.26479000E-001
u^1 coefficient for exchange
- _CX2: real = 1.04760000E+000
u^2 coefficient for exchange
- _CX3: real = -5.70635000E+000
u^3 coefficient for exchange
- _CX4: real = 1.32794000E+001
u^4 coefficient for exchange
- _OMEGA: real = 3.00000000E-001
range-separation constant
HYB_GGA_XC_WB97X_D
wB97X-D range-separated functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -7.77964000E-001
fraction of short-range exchange
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 1.79413000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.20477000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.40847000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -8.50809000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -6.90539000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.13343000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.10533000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.64423000E+001
u^4 coefficient for same-spin correlation
- _CX0: real = 7.77964000E-001
u^0 coefficient for exchange
- _CX1: real = 6.61160000E-001
u^1 coefficient for exchange
- _CX2: real = 5.74541000E-001
u^2 coefficient for exchange
- _CX3: real = -5.25671000E+000
u^3 coefficient for exchange
- _CX4: real = 1.16386000E+001
u^4 coefficient for exchange
- _OMEGA: real = 2.00000000E-001
range-separation constant
HYB_GGA_XC_WB97X_D3
wB97X-D3 range-separated functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -8.04272000E-001
fraction of short-range exchange
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.43326600E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.54460080E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.76443900E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -8.87949400E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -4.86890200E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.12957260E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -3.60208660E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.91770180E+001
u^4 coefficient for same-spin correlation
- _CX0: real = 8.04272000E-001
u^0 coefficient for exchange
- _CX1: real = 6.98900000E-001
u^1 coefficient for exchange
- _CX2: real = 5.08940000E-001
u^2 coefficient for exchange
- _CX3: real = -3.74490300E+000
u^3 coefficient for exchange
- _CX4: real = 1.00607900E+001
u^4 coefficient for exchange
- _OMEGA: real = 2.50000000E-001
range-separation constant
HYB_GGA_XC_WB97X_V
wB97X-V range-separated functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -8.33000000E-001
fraction of short-range exchange
- _COS0: real = 1.21900000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -1.85000000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 0.00000000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.56000000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.57000000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 0.00000000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.33000000E-001
u^0 coefficient for exchange
- _CX1: real = 6.03000000E-001
u^1 coefficient for exchange
- _CX2: real = 1.19400000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _OMEGA: real = 3.00000000E-001
range-separation constant
HYB_GGA_XC_WC04
hybrid fitted to carbon NMR shifts
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_WHPBE0
Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 5.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -2.50000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 2.00000000E-001
Range separation constant
HYB_GGA_XC_WP04
hybrid fitted to proton NMR shifts
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_X3LYP
X3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.18000000E-001
fraction of HF exchange
- _AC: real = 8.71000000E-001
fraction of VWN correction
- _AX: real = 7.09000000E-001
fraction of XLYP gradient correction
- _AX1: real = 7.65000000E-001
weight of B88 enhancement in XLYP exchange
- _AX2: real = 2.35000000E-001
weight of PW91 enhancement in XLYP exchange
HYB_GGA_X_CAM_S12G
Swart 2012 range-separated hybrid GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.03323556E+000
A parameter
- _ALPHA: real = 3.44850460E-001
fraction of HF exchange
- _B: real = 7.23764440E-001
B parameter
- _BETA: real = -3.44850460E-001
fraction of SR exchange
- _C: real = 4.17251000E-003
C parameter
- _D: real = 1.15216000E-003
D parameter
- _E: real = 7.06184000E-003
E parameter
- _OMEGA: real = 1.52420731E+000
range-separation parameter
HYB_GGA_X_CAM_S12H
Swart 2012 range-separated hybrid GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.02149642E+000
A parameter
- _ALPHA: real = 3.58978450E-001
fraction of HF exchange
- _B: real = 7.35503580E-001
B parameter
- _BETA: real = -1.08978450E-001
fraction of SR exchange
- _C: real = 8.25905000E-003
C parameter
- _D: real = 2.35804000E-003
D parameter
- _E: real = 6.54977000E-003
E parameter
- _OMEGA: real = 4.85168910E-001
range-separation parameter
HYB_GGA_X_N12_SX
Minnesota N12-SX exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Fraction of short-range exact exchange
- _CC00: real = 6.81116000E-001
_CC00
- _CC01: real = 1.88858000E+000
_CC01
- _CC02: real = 1.78590000E+000
_CC02
- _CC03: real = 8.79456000E-001
_CC03
- _CC10: real = -8.12270000E-002
_CC10
- _CC11: real = -1.08723000E+000
_CC11
- _CC12: real = -4.18682000E+000
_CC12
- _CC13: real = -3.00000000E+001
_CC13
- _CC20: real = 5.36236000E-001
_CC20
- _CC21: real = -5.45678000E+000
_CC21
- _CC22: real = 3.00000000E+001
_CC22
- _CC23: real = 5.51105000E+001
_CC23
- _CC30: real = -7.09913000E-001
_CC30
- _CC31: real = 1.30001000E+001
_CC31
- _CC32: real = -7.24877000E+001
_CC32
- _CC33: real = 2.98363000E+001
_CC33
- _OMEGA: real = 1.10000000E-001
Range separation parameter
HYB_GGA_X_PBE_ERF_GWS
Short-range PBE (GWS) exchange (erfc) + long-range exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 1.90000000E+001
exponent in short-range b-expansion
- _B_PBE: real = 2.19514973E-001
original b (AKA mu) from PBE
- _KAPPA: real = 8.04000000E-001
kappa from PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
HYB_GGA_X_S12H
Swart 2012 hybrid GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.02543951E+000
A parameter
- _ALPHA: real = 2.50000000E-001
Fraction of exact exchange
- _B: real = 7.31560490E-001
B parameter
- _C: real = 7.61554000E-003
C parameter
- _D: real = 2.11063000E-003
D parameter
- _E: real = 6.04672000E-003
E parameter
HYB_GGA_X_SOGGA11_X
Hybrid based on SOGGA11 form
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.99250000E-001
a0
- _A1: real = 3.21638000E+000
a1
- _A2: real = -3.55605000E+000
a2
- _A3: real = 7.65852000E+000
a3
- _A4: real = -1.12830000E+001
a4
- _A5: real = 5.25813000E+000
a5
- _B0: real = 2.99250000E-001
b0
- _B1: real = -2.88595000E+000
b1
- _B2: real = 3.23617000E+000
b2
- _B3: real = -2.45393000E+000
b3
- _B4: real = -3.75495000E+000
b4
- _B5: real = 3.96613000E+000
b5
- _CX: real = 4.01500000E-001
Fraction of exact exchange
- _KAPPA: real = 5.52000000E-001
kappa
- _MU: real = 1.23456790E-001
mu
HYB_LDA_XC_BN05
Baer and Neuhauser, gamma=1
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 1.00000000E+000
Range separation parameter
HYB_LDA_XC_CAM_LDA0
CAM version of LDA0
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_LDA_XC_LDA0
LDA hybrid exchange (LDA0)
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_LDA_X_ERF
Long-range corrected functional based on short-range LDA exchange (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.00000000E-001
screening parameter
HYB_MGGA_XC_B0KCIS
Hybrid based on KCIS
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_B86B95
Mixture of B86 with BC95
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_B88B95
Mixture of B88 with BC95 (B1B95)
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_B94_HYB
Becke 1994 hybrid meta-GGA
- SCALE: real = 1.00000000E+000
Scales this functional
- _CAB: real = 6.60000000E-001
cab
- _CSS: real = 8.80000000E-001
css
- _CX: real = 1.54000000E-001
cx
- _GAMMA: real = 1.00000000E+000
gamma
HYB_MGGA_XC_B98
Becke 98
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_BB1K
Mixture of B88 with BC95 from Zhao and Truhlar
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_BR3P86
BR3P86 hybrid meta-GGA from Neumann and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.20000000E-001
Fraction of exact exchange
- _B: real = 6.70000000E-001
Fraction of BR exchange
- _C: real = 8.50000000E-001
Weight for P86 correlation
HYB_MGGA_XC_EDMGGAH
EDMGGA hybrid
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_GAS22
Google Accelerated Science 22
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -8.50000000E-001
fraction of short-range exchange
- _COS00: real = 8.05124374E-001
u^00 coefficient for opposite-spin correlation
- _COS10: real = 7.98909431E+000
u^20 coefficient for opposite-spin correlation
- _COS20: real = -7.54815901E+000
u^60 coefficient for opposite-spin correlation
- _COS21: real = 2.00093962E+000
u^62/3 coefficient for opposite-spin correlation
- _COS60: real = -1.76098915E+000
u^22/3 coefficient for opposite-spin correlation
- _CSS00: real = 1.00000000E+000
u^01 coefficient for same-spin correlation
- _CSS04: real = -4.10753796E+000
u^10 coefficient for same-spin correlation
- _CSS10: real = -5.24218990E+000
u^20 coefficient for same-spin correlation
- _CSS20: real = -1.76643208E+000
u^06 coefficient for same-spin correlation
- _CSS43: real = 7.53806896E+000
u^46 coefficient for same-spin correlation
- _CX00: real = 8.62139736E-001
u^00 coefficient for exchange
- _CX01: real = 9.36993692E-001
u^01 coefficient for exchange
- _CX10: real = 3.17533683E-001
u^10 coefficient for exchange
- _OMEGA: real = 3.00000000E-001
range-separation constant
HYB_MGGA_XC_LC_TMLYP
Long-range corrected TM-LYP by Jana et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 2.80000000E-001
Range separation parameter
HYB_MGGA_XC_MPW1B95
Mixture of mPW91 with BC95 from Zhao and Truhlar
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_MPW1KCIS
MPW1KCIS for barrier heights
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_MPWB1K
Mixture of mPW91 with BC95 for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_MPWKCIS1K
MPWKCIS1K for barrier heights
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_PBE1KCIS
PBE1KCIS for binding energies
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_PW6B95
Mixture of PW91 with BC95 from Zhao and Truhlar
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_PW86B95
Mixture of PW86 with BC95
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_PWB6K
Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_R2SCAN0
r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_MGGA_XC_R2SCAN50
r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_MGGA_XC_R2SCANH
r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.00000000E-001
Fraction of exact exchange
HYB_MGGA_XC_REVTPSSH
revTPSSh
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.00000000E-001
Fraction of exact exchange
HYB_MGGA_XC_TPSS0
TPSS0 with 25% exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_MGGA_XC_TPSS1KCIS
TPSS1KCIS for thermochemistry and kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_TPSSH
TPSSh
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.00000000E-001
Fraction of exact exchange
HYB_MGGA_XC_WB97M_V
wB97M-V exchange-correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
fraction of HF exchange
- _BETA: real = -8.50000000E-001
fraction of short-range exchange
- _COS00: real = 1.00000000E+000
u^00 coefficient for opposite-spin correlation
- _COS10: real = 1.35800000E+000
u^10 coefficient for opposite-spin correlation
- _COS20: real = 2.92400000E+000
u^20 coefficient for opposite-spin correlation
- _COS21: real = -8.81200000E+000
u^21 coefficient for opposite-spin correlation
- _COS60: real = -1.39000000E+000
u^60 coefficient for opposite-spin correlation
- _COS61: real = 9.14200000E+000
u^61 coefficient for opposite-spin correlation
- _CSS00: real = 4.43000000E-001
u^00 coefficient for same-spin correlation
- _CSS04: real = -1.43700000E+000
u^04 coefficient for same-spin correlation
- _CSS10: real = -4.53500000E+000
u^10 coefficient for same-spin correlation
- _CSS20: real = -3.39000000E+000
u^20 coefficient for same-spin correlation
- _CSS43: real = 4.27800000E+000
u^43 coefficient for same-spin correlation
- _CX00: real = 8.50000000E-001
u^00 coefficient for exchange
- _CX01: real = 1.00700000E+000
u^01 coefficient for exchange
- _CX10: real = 2.59000000E-001
u^10 coefficient for exchange
- _OMEGA: real = 3.00000000E-001
range-separation constant
HYB_MGGA_XC_X1B95
Mixture of X with BC95
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_XC_XB1K
Mixture of X with BC95 for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_X_BMK
Boese-Martin for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 4.20000000E-001
Fraction of exact exchange
- _CXL0: real = 4.74302000E-001
Local exchange, u^0 coefficient
- _CXL1: real = 2.77701000E+000
Local exchange, u^1 coefficient
- _CXL2: real = -1.14230000E+001
Local exchange, u^2 coefficient
- _CXL3: real = 1.17167000E+001
Local exchange, u^3 coefficient
- _CXNL0: real = -1.92212000E-001
Non-local exchange, u^0 coefficient
- _CXNL1: real = 4.73936000E+000
Non-local exchange, u^1 coefficient
- _CXNL2: real = -2.66188000E+001
Non-local exchange, u^2 coefficient
- _CXNL3: real = 2.24891000E+001
Non-local exchange, u^3 coefficient
HYB_MGGA_X_CF22D
Minnesota CF22D hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 4.62806000E-001
exact exchange
- _CC000: real = 2.44161160E-001
CC000
- _CC001: real = -3.89728151E-001
CC001
- _CC002: real = -1.82967586E+000
CC002
- _CC003: real = 1.39604477E+000
CC003
- _CC004: real = 2.31504713E+000
CC004
- _CC005: real = 3.97552547E-001
CC005
- _CC010: real = 1.08214441E+000
CC010
- _CC011: real = -7.89456003E+000
CC011
- _CC012: real = -3.65625303E+000
CC012
- _CC013: real = 2.57449651E+000
CC013
- _CC014: real = 4.03103841E+000
CC014
- _CC020: real = -3.93138943E+000
CC020
- _CC021: real = 3.33519075E-001
CC021
- _CC022: real = -3.03227032E+000
CC022
- _CC023: real = 3.67375229E+000
CC023
- _CC030: real = 3.00599796E+000
CC030
- _CC031: real = -6.46373387E+000
CC031
- _CC032: real = -4.59675522E+000
CC032
- _CC100: real = 9.64839180E-001
CC100
- _CC101: real = 3.63791944E-001
CC101
- _CC102: real = 1.64650662E+000
CC102
- _CC103: real = -3.50464155E+000
CC103
- _CC104: real = -3.92222807E+000
CC104
- _CC110: real = 8.43718076E-001
CC110
- _CC111: real = 1.07793733E+001
CC111
- _CC112: real = 2.29361267E+000
CC112
- _CC113: real = 7.08836329E+000
CC113
- _CC120: real = 2.59877074E+000
CC120
- _CC121: real = -8.85221160E-002
CC121
- _CC122: real = 7.18080903E+000
CC122
- _CC200: real = -1.01751401E+000
CC200
- _CC201: real = 1.73502031E+000
CC201
- _CC202: real = 3.49924156E+000
CC202
- _CC203: real = 9.22224945E-001
CC203
- _CC210: real = -2.21290392E+000
CC210
- _CC211: real = 2.43080429E-001
CC211
- _CC212: real = 1.73063218E+001
CC212
- _CC300: real = 3.11402396E-001
CC300
- _CC301: real = -3.25712601E+000
CC301
- _CC302: real = -3.37239974E+000
CC302
HYB_MGGA_X_DLDF
Dispersionless Density Functional
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_X_JS18
Jana and Samal 2018, screened range-separated TM exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.00000000E-001
Fraction of short-range Hartree-Fock exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_MGGA_X_M05
Minnesota M05 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0 parameter
- _A1: real = 8.15100000E-002
a1 parameter
- _A10: real = 3.64802000E+000
a10 parameter
- _A11: real = 3.40224800E+001
a11 parameter
- _A2: real = -4.39560000E-001
a2 parameter
- _A3: real = -3.22422000E+000
a3 parameter
- _A4: real = 2.01819000E+000
a4 parameter
- _A5: real = 8.79431000E+000
a5 parameter
- _A6: real = -2.95000000E-003
a6 parameter
- _A7: real = 9.82029000E+000
a7 parameter
- _A8: real = -4.82351000E+000
a8 parameter
- _A9: real = -4.81757400E+001
a9 parameter
- _CSI_HF: real = 7.20000000E-001
overall scaling for DFT part
- _CX: real = 2.80000000E-001
fraction of exact exchange
HYB_MGGA_X_M05_2X
Minnesota M05-2X hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0 parameter
- _A1: real = -5.68330000E-001
a1 parameter
- _A10: real = -1.32220500E+001
a10 parameter
- _A11: real = 1.52369400E+001
a11 parameter
- _A2: real = -1.30057000E+000
a2 parameter
- _A3: real = 5.50070000E+000
a3 parameter
- _A4: real = 9.06402000E+000
a4 parameter
- _A5: real = -3.22107500E+001
a5 parameter
- _A6: real = -2.37329800E+001
a6 parameter
- _A7: real = 7.02299600E+001
a7 parameter
- _A8: real = 2.98861400E+001
a8 parameter
- _A9: real = -6.02577800E+001
a9 parameter
- _CSI_HF: real = 4.40000000E-001
overall scaling for DFT part
- _CX: real = 5.60000000E-001
fraction of exact exchange
HYB_MGGA_X_M06
Minnesota M06 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.87794300E-001
_a0 parameter
- _A1: real = -1.37177600E-001
_a1 parameter
- _A10: real = 2.04374700E+001
_a10 parameter
- _A11: real = 1.25650400E+001
_a11 parameter
- _A2: real = 2.68236700E-001
_a2 parameter
- _A3: real = -2.51589800E+000
_a3 parameter
- _A4: real = -2.97889200E+000
_a4 parameter
- _A5: real = 8.71067900E+000
_a5 parameter
- _A6: real = 1.68819500E+001
_a6 parameter
- _A7: real = -4.48972400E+000
_a7 parameter
- _A8: real = -3.29998300E+001
_a8 parameter
- _A9: real = -1.44905000E+001
_a9 parameter
- _D0: real = 1.42205700E-001
_d0 parameter
- _D1: real = 7.37031900E-004
_d1 parameter
- _D2: real = -1.60137300E-002
_d2 parameter
- _D3: real = 0.00000000E+000
_d3 parameter
- _D4: real = 0.00000000E+000
_d4 parameter
- _D5: real = 0.00000000E+000
_d5 parameter
- _X: real = 2.70000000E-001
Fraction of exact exchange
HYB_MGGA_X_M06_2X
Minnesota M06-2X hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 4.60000000E-001
a0 parameter
- _A1: real = -2.20605200E-001
a1 parameter
- _A10: real = 1.52280800E+001
a10 parameter
- _A11: real = 1.52222700E+001
a11 parameter
- _A2: real = -9.43178800E-002
a2 parameter
- _A3: real = 2.16449400E+000
a3 parameter
- _A4: real = -2.55646600E+000
a4 parameter
- _A5: real = -1.42213300E+001
a5 parameter
- _A6: real = 1.55504400E+001
a6 parameter
- _A7: real = 3.59807800E+001
a7 parameter
- _A8: real = -2.72275400E+001
a8 parameter
- _A9: real = -3.92409300E+001
a9 parameter
- _CSI_HF: real = 1.00000000E+000
overall scaling for DFT part
- _CX: real = 5.40000000E-001
fraction of exact exchange
HYB_MGGA_X_M06_HF
Minnesota M06-HF hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.17973200E-001
_a0 parameter
- _A1: real = -1.06670800E+000
_a1 parameter
- _A10: real = -2.55771600E+001
_a10 parameter
- _A11: real = 3.59040400E+001
_a11 parameter
- _A2: real = -1.46240500E-001
_a2 parameter
- _A3: real = 7.48184800E+000
_a3 parameter
- _A4: real = 3.77667900E+000
_a4 parameter
- _A5: real = -4.43611800E+001
_a5 parameter
- _A6: real = -1.83096200E+001
_a6 parameter
- _A7: real = 1.00390300E+002
_a7 parameter
- _A8: real = 3.86436000E+001
_a8 parameter
- _A9: real = -9.80601800E+001
_a9 parameter
- _D0: real = -1.17973200E-001
_d0 parameter
- _D1: real = -2.50000000E-003
_d1 parameter
- _D2: real = -1.18006500E-002
_d2 parameter
- _D3: real = 0.00000000E+000
_d3 parameter
- _D4: real = 0.00000000E+000
_d4 parameter
- _D5: real = 0.00000000E+000
_d5 parameter
- _X: real = 1.00000000E+000
Fraction of exact exchange
HYB_MGGA_X_M06_SX
Minnesota M06-SX short-range hybrid exchange functional
- B3: real = 0.00000000E+000
_d3 parameter
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 9.96501680E-001
_a0 parameter
- _A1: real = 3.01264934E-002
_a1 parameter
- _A10: real = 5.19400019E-001
_a10 parameter
- _A11: real = -9.65261553E-001
_a11 parameter
- _A2: real = -1.03366758E-001
_a2 parameter
- _A3: real = -1.55653063E-001
_a3 parameter
- _A4: real = 7.95768051E-003
_a4 parameter
- _A5: real = 8.71986277E-002
_a5 parameter
- _A6: real = -8.16152626E-001
_a6 parameter
- _A7: real = 6.72773007E-001
_a7 parameter
- _A8: real = 5.21127186E-001
_a8 parameter
- _A9: real = 3.99466945E-001
_a9 parameter
- _B0: real = -3.47792307E-001
_d0 parameter
- _B1: real = 0.00000000E+000
_d1 parameter
- _B2: real = -2.70366787E-003
_d2 parameter
- _B4: real = 0.00000000E+000
_d4 parameter
- _B5: real = 0.00000000E+000
_d5 parameter
- _BETA: real = 3.35000000E-001
Fraction of short-range exchange
- _OMEGA: real = 1.00000000E-001
Range separation parameter
HYB_MGGA_X_M08_HX
Minnesota M08-HX hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.33401720E+000
a0
- _A1: real = -9.47510870E+000
a1
- _A10: real = -1.40582650E+001
a10
- _A11: real = 1.28805700E+001
a11
- _A2: real = -1.25418930E+001
a2
- _A3: real = 9.13699740E+000
a3
- _A4: real = 3.47172040E+001
a4
- _A5: real = 5.88318070E+001
a5
- _A6: real = 7.13695740E+001
a6
- _A7: real = 2.33129610E+001
a7
- _A8: real = 4.83146790E+000
a8
- _A9: real = -6.50441670E+000
a9
- _AX: real = 5.22300000E-001
exact exchange
- _B0: real = -8.56318230E-001
b0
- _B1: real = 9.28103540E+000
b1
- _B10: real = 1.65878680E+001
b10
- _B11: real = 1.39932030E+001
b11
- _B2: real = 1.22607490E+001
b2
- _B3: real = -5.51896650E+000
b3
- _B4: real = -3.55349890E+001
b4
- _B5: real = -8.20499960E+001
b5
- _B6: real = -6.85865580E+001
b6
- _B7: real = 3.60856940E+001
b7
- _B8: real = -9.37409830E+000
b8
- _B9: real = -5.97316880E+001
b9
HYB_MGGA_X_M08_SO
Minnesota M08-SO hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = -3.48884280E-001
a0
- _A1: real = -5.81574160E+000
a1
- _A10: real = 1.56635450E+000
a10
- _A11: real = 8.76034700E+000
a11
- _A2: real = 3.75508100E+001
a2
- _A3: real = 6.37274060E+001
a3
- _A4: real = -5.37423130E+001
a4
- _A5: real = -9.85955290E+001
a5
- _A6: real = 1.62822160E+001
a6
- _A7: real = 1.75134680E+001
a7
- _A8: real = -6.76275530E+000
a8
- _A9: real = 1.11066580E+001
a9
- _AX: real = 5.67900000E-001
exact exchange
- _B0: real = 7.80984280E-001
b0
- _B1: real = 5.45381780E+000
b1
- _B10: real = 2.08902720E+001
b10
- _B11: real = 1.09469030E+001
b11
- _B2: real = -3.78533480E+001
b2
- _B3: real = -6.22950800E+001
b3
- _B4: real = 4.67132540E+001
b4
- _B5: real = 8.73213760E+001
b5
- _B6: real = 1.60534460E+001
b6
- _B7: real = 2.01269200E+001
b7
- _B8: real = -4.03436950E+001
b8
- _B9: real = -5.85775650E+001
b9
HYB_MGGA_X_M11
Minnesota M11 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = -1.83999000E-001
a0 parameter
- _A1: real = -1.39046703E+001
a1 parameter
- _A10: real = -1.34714184E+001
a10 parameter
- _A11: real = 0.00000000E+000
a11 parameter
- _A2: real = 1.18206837E+001
a2 parameter
- _A3: real = 3.10098465E+001
a3 parameter
- _A4: real = -5.19625696E+001
a4 parameter
- _A5: real = 1.55750312E+001
a5 parameter
- _A6: real = -6.94775730E+000
a6 parameter
- _A7: real = -1.58465014E+002
a7 parameter
- _A8: real = -1.48447565E+000
a8 parameter
- _A9: real = 5.51042124E+001
a9 parameter
- _ALPHA: real = 1.00000000E+000
exact exchange
- _B0: real = 7.55999000E-001
b0 parameter
- _B1: real = 1.37137944E+001
b1 parameter
- _B10: real = 7.47980859E+000
b10 parameter
- _B11: real = 0.00000000E+000
b11 parameter
- _B2: real = -1.27998304E+001
b2 parameter
- _B3: real = -2.93428814E+001
b3 parameter
- _B4: real = 5.91075674E+001
b4 parameter
- _B5: real = -2.27604866E+001
b5 parameter
- _B6: real = -1.02769340E+001
b6 parameter
- _B7: real = 1.64752731E+002
b7 parameter
- _B8: real = 1.85349258E+001
b8 parameter
- _B9: real = -5.56825639E+001
b9 parameter
- _BETA: real = -5.72000000E-001
short-range exchange
- _OMEGA: real = 2.50000000E-001
range-separation
HYB_MGGA_X_MN12_SX
Minnesota MN12-SX hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 0.00000000E+000
exact exchange
- _CC000: real = 5.22655600E-001
CC000
- _CC001: real = -2.68120800E-001
CC001
- _CC002: real = -4.67070500E+000
CC002
- _CC003: real = 3.06732000E+000
CC003
- _CC004: real = 4.09537000E+000
CC004
- _CC005: real = 2.65302300E+000
CC005
- _CC010: real = 5.16596900E-001
CC010
- _CC011: real = -2.03544200E+001
CC011
- _CC012: real = -9.94647200E+000
CC012
- _CC013: real = 2.93863700E+000
CC013
- _CC014: real = 1.13110000E+001
CC014
- _CC020: real = 4.75245200E+000
CC020
- _CC021: real = -3.06133100E+000
CC021
- _CC022: real = -2.52317300E+001
CC022
- _CC023: real = 1.71090300E+001
CC023
- _CC030: real = -2.35748000E+001
CC030
- _CC031: real = -2.72775400E+001
CC031
- _CC032: real = 1.60329100E+001
CC032
- _CC100: real = 1.84250300E+000
CC100
- _CC101: real = 1.92712000E+000
CC101
- _CC102: real = 1.10798700E+001
CC102
- _CC103: real = -1.18208700E+001
CC103
- _CC104: real = -1.11776800E+001
CC104
- _CC110: real = -5.82100000E+000
CC110
- _CC111: real = 2.26654500E+001
CC111
- _CC112: real = 8.24670800E+000
CC112
- _CC113: real = -4.77836400E+000
CC113
- _CC120: real = 5.32912200E-001
CC120
- _CC121: real = -6.66675500E+000
CC121
- _CC122: real = 1.67142900E+000
CC122
- _CC200: real = -3.31140900E+000
CC200
- _CC201: real = 3.41591300E-001
CC201
- _CC202: real = -6.41307600E+000
CC202
- _CC203: real = 1.03858400E+001
CC203
- _CC210: real = 9.02627700E+000
CC210
- _CC211: real = 1.92968900E+001
CC211
- _CC212: real = 2.66923200E+001
CC212
- _CC300: real = 1.51727800E+000
CC300
- _CC301: real = -3.44250300E+000
CC301
- _CC302: real = 1.10016100E+000
CC302
- _OMEGA: real = 1.10000000E-001
range separation
- _SX: real = 2.50000000E-001
short-range exchange
HYB_MGGA_X_MN15
Minnesota MN15 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 4.40000000E-001
exact exchange
- _CC000: real = 7.38522350E-002
CC000
- _CC001: real = -8.39976156E-001
CC001
- _CC002: real = -3.08266012E+000
CC002
- _CC003: real = -1.02881285E+000
CC003
- _CC004: real = -8.11697255E-001
CC004
- _CC005: real = -6.34043870E-002
CC005
- _CC010: real = 2.54805518E+000
CC010
- _CC011: real = -5.03157891E+000
CC011
- _CC012: real = 3.17021590E-001
CC012
- _CC013: real = 2.98186821E+000
CC013
- _CC014: real = -7.49503735E-001
CC014
- _CC020: real = 2.31825661E-001
CC020
- _CC021: real = 1.26196141E+000
CC021
- _CC022: real = 1.66592081E+000
CC022
- _CC023: real = 7.48330494E+000
CC023
- _CC030: real = -2.54424572E+000
CC030
- _CC031: real = 1.38472003E+000
CC031
- _CC032: real = 6.90256989E+000
CC032
- _CC100: real = 1.65739945E+000
CC100
- _CC101: real = 2.98526709E+000
CC101
- _CC102: real = 6.89391326E+000
CC102
- _CC103: real = 2.48981399E+000
CC103
- _CC104: real = 1.45472469E+000
CC104
- _CC110: real = -5.05432407E+000
CC110
- _CC111: real = 2.35273334E+000
CC111
- _CC112: real = 1.29910413E+000
CC112
- _CC113: real = 1.20316822E+000
CC113
- _CC120: real = 1.21595877E-001
CC120
- _CC121: real = 8.04834824E+000
CC121
- _CC122: real = 2.19120366E+001
CC122
- _CC200: real = -1.85233583E+000
CC200
- _CC201: real = -3.47227350E+000
CC201
- _CC202: real = -1.56459149E+000
CC202
- _CC203: real = -2.29578769E+000
CC203
- _CC210: real = 3.66648299E+000
CC210
- _CC211: real = 1.08707464E+001
CC211
- _CC212: real = 9.69669139E+000
CC212
- _CC300: real = 6.30701064E-001
CC300
- _CC301: real = -5.05825216E-001
CC301
- _CC302: real = -3.56235453E+000
CC302
HYB_MGGA_X_MS2H
MS2 hybrid exchange of Sun, et al
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_X_MVSH
MVSh hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_MGGA_X_PJS18
Patra, Jana and Samal 2018, screened range-separated TM exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_MGGA_X_REVM06
Revised Minnesota M06 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 6.51139401E-001
_a0 parameter
- _A1: real = -1.21449776E-001
_a1 parameter
- _A10: real = 9.88674925E-001
_a10 parameter
- _A11: real = -4.24371413E+000
_a11 parameter
- _A2: real = -1.36704114E-001
_a2 parameter
- _A3: real = 3.98721855E-001
_a3 parameter
- _A4: real = 6.05674136E-001
_a4 parameter
- _A5: real = -2.37973866E+000
_a5 parameter
- _A6: real = -1.49209835E+000
_a6 parameter
- _A7: real = 3.03147342E+000
_a7 parameter
- _A8: real = 5.14963711E-001
_a8 parameter
- _A9: real = 2.63375191E+000
_a9 parameter
- _D0: real = -5.52394014E-002
_d0 parameter
- _D1: real = 0.00000000E+000
_d1 parameter
- _D2: real = -3.78263123E-003
_d2 parameter
- _D3: real = 0.00000000E+000
_d3 parameter
- _D4: real = 0.00000000E+000
_d4 parameter
- _D5: real = 0.00000000E+000
_d5 parameter
- _X: real = 4.04100000E-001
Fraction of exact exchange
HYB_MGGA_X_REVM11
Revised Minnesota M11 hybrid exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = -3.28886089E-001
a0 parameter
- _A1: real = -8.38881505E+000
a1 parameter
- _A10: real = 0.00000000E+000
a10 parameter
- _A11: real = 0.00000000E+000
a11 parameter
- _A2: real = 7.12389106E-001
a2 parameter
- _A3: real = 3.61962130E+000
a3 parameter
- _A4: real = 4.39417082E+000
a4 parameter
- _A5: real = 5.04533456E+000
a5 parameter
- _A6: real = 7.86670612E+000
a6 parameter
- _A7: real = 0.00000000E+000
a7 parameter
- _A8: real = 0.00000000E+000
a8 parameter
- _A9: real = 0.00000000E+000
a9 parameter
- _ALPHA: real = 1.00000000E+000
exact exchange
- _B0: real = 1.10388609E+000
b0 parameter
- _B1: real = 8.04763696E+000
b1 parameter
- _B10: real = 0.00000000E+000
b10 parameter
- _B11: real = 0.00000000E+000
b11 parameter
- _B2: real = -7.35362477E-001
b2 parameter
- _B3: real = -2.47352755E+000
b3 parameter
- _B4: real = -4.73190604E+000
b4 parameter
- _B5: real = -5.85025021E+000
b5 parameter
- _B6: real = -7.50599753E+000
b6 parameter
- _B7: real = 0.00000000E+000
b7 parameter
- _B8: real = 0.00000000E+000
b8 parameter
- _B9: real = 0.00000000E+000
b9 parameter
- _BETA: real = -7.75000000E-001
short-range exchange
- _OMEGA: real = 4.00000000E-001
range-separation
HYB_MGGA_X_REVSCAN0
revised SCAN hybrid exchange (SCAN0)
- SCALE: real = 1.00000000E+000
Scales this functional
- _EXX: real = 2.50000000E-001
fraction of exact exchange
HYB_MGGA_X_SCAN0
SCAN hybrid exchange (SCAN0)
- SCALE: real = 1.00000000E+000
Scales this functional
- _EXX: real = 2.50000000E-001
fraction of exact exchange
HYB_MGGA_X_TAU_HCTH
Hybrid version of tau-HCTH
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 1.50000000E-001
Fraction of exact exchange
- _CXL0: real = 8.67350000E-001
Local exchange, u^0 coefficient
- _CXL1: real = 3.00800000E-001
Local exchange, u^1 coefficient
- _CXL2: real = 1.22080000E+000
Local exchange, u^2 coefficient
- _CXL3: real = 1.57400000E-001
Local exchange, u^3 coefficient
- _CXNL0: real = -2.30000000E-003
Non-local exchange, u^0 coefficient
- _CXNL1: real = -2.84900000E-001
Non-local exchange, u^1 coefficient
- _CXNL2: real = 5.41460000E+000
Non-local exchange, u^2 coefficient
- _CXNL3: real = -1.09090000E+001
Non-local exchange, u^3 coefficient
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: enum = LLP
Usage: FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)
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
Which one of the KE_GGA functionals should be used
LDA_C_1D_CSC
Casula, Sorella & Senatore
- BETA: real = 1.00000000E+000
Screening parameter
- INTERACTION: real = 1.00000000E+000
0 (exponentially screened) | 1 (soft-Coulomb)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_1D_LOOS
P-F Loos correlation LDA
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_2D_AMGB
AMGB (for 2D systems)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_2D_PRM
PRM (for 2D systems)
- N: real = 2.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_BR78
Brual & Rothstein 78
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -2.89383072E-002
a parameter
- _B: real = 2.83884793E-001
b parameter
LDA_C_CHACHIYO
Chachiyo simple 2 parameter correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.74203609E+001
bf parameter
- _BP: real = 2.04562557E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
LDA_C_CHACHIYO_MOD
Chachiyo simple 2 parameter correlation with modified spin scaling
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.74203609E+001
bf parameter
- _BP: real = 2.04562557E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
LDA_C_EPC17
epc17(-1): electron-proton correlation 2017
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.35000000E+000
a
- _B: real = 2.40000000E+000
b
- _C: real = 3.20000000E+000
c
LDA_C_EPC17_2
epc17-2: electron-proton correlation 2017 for proton affinities
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.35000000E+000
a
- _B: real = 2.40000000E+000
b
- _C: real = 6.60000000E+000
c
LDA_C_EPC18_1
epc18-1: electron-proton correlation 2018
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.80000000E+000
a
- _B: real = 1.00000000E-001
b
- _C: real = 3.00000000E-002
c
LDA_C_EPC18_2
epc18-2: electron-proton correlation 2018 for proton affinities
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 3.90000000E+000
a
- _B: real = 5.00000000E-001
b
- _C: real = 6.00000000E-002
c
LDA_C_GK72
Gordon and Kim 1972
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_GL
Gunnarson & Lundqvist
- SCALE: real = 1.00000000E+000
Scales this functional
- _C0: real = 3.33000000E-002
c0 parameter
- _C1: real = 2.03000000E-002
c1 parameter
- _R0: real = 1.14000000E+001
r0 parameter
- _R1: real = 1.59000000E+001
r1 parameter
LDA_C_GOMBAS
Gombas
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_HL
Hedin & Lundqvist
- SCALE: real = 1.00000000E+000
Scales this functional
- _C0: real = 2.25000000E-002
c0 parameter
- _C1: real = 2.25000000E-002
c1 parameter
- _R0: real = 2.10000000E+001
r0 parameter
- _R1: real = 2.10000000E+001
r1 parameter
LDA_C_KARASIEV
Karasiev reparameterization of Chachiyo
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.83559732E+001
bf parameter
- _BP: real = 2.17392245E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
LDA_C_KARASIEV_MOD
Karasiev reparameterization of Chachiyo
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.83559732E+001
bf parameter
- _BP: real = 2.17392245E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
LDA_C_LP96
Liu-Parr correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = -6.03000000E-002
C1 parameter
- _C2: real = 1.75000000E-002
C2 parameter
- _C3: real = -5.30000000E-004
C3 parameter
LDA_C_MCWEENY
McWeeny 76
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -2.10573826E-001
a parameter
- _B: real = 2.03245857E+000
b parameter
LDA_C_ML1
Modified LSD (version 1) of Proynov and Salahub
- SCALE: real = 1.00000000E+000
Scales this functional
- _FC: real = 2.02600000E-001
fc
- _Q: real = 8.40000000E-002
q
LDA_C_ML2
Modified LSD (version 2) of Proynov and Salahub
- SCALE: real = 1.00000000E+000
Scales this functional
- _FC: real = 2.66000000E-001
fc
- _Q: real = 5.00000000E-001
q
LDA_C_OB_PW
Ortiz & Ballone (PW parametrization)
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 2.64810000E-002
alpha10
- _ALPHA1_1: real = 2.24650000E-002
alpha11
- _ALPHA1_2: real = 1.11250000E-001
alpha12
- _A_0: real = 3.10910000E-002
a0
- _A_1: real = 1.55450000E-002
a1
- _A_2: real = 1.68870000E-002
a2
- _BETA1_0: real = 7.59570000E+000
beta10
- _BETA1_1: real = 1.41189000E+001
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 3.58760000E+000
beta20
- _BETA2_1: real = 6.19770000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = -4.66470000E-001
beta30
- _BETA3_1: real = -5.60430000E-001
beta31
- _BETA3_2: real = 8.80260000E-001
beta32
- _BETA4_0: real = 1.33540000E-001
beta40
- _BETA4_1: real = 1.13130000E-001
beta41
- _BETA4_2: real = 4.96710000E-001
beta42
- _FZ20: real = 1.70992100E+000
fz20
- _PP_0: real = 1.00000000E+000
pp0
- _PP_1: real = 1.00000000E+000
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_OB_PZ
Ortiz & Ballone (PZ parametrization)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 3.10910000E-002
a0 parameter
- _A1: real = 1.55450000E-002
a1 parameter
- _B0: real = -4.66440000E-002
b0 parameter
- _B1: real = -2.55990000E-002
b1 parameter
- _BETA10: real = 5.63710000E-001
beta10 parameter
- _BETA11: real = 1.11846000E+000
beta11 parameter
- _BETA20: real = 2.73580000E-001
beta20 parameter
- _BETA21: real = 1.87970000E-001
beta21 parameter
- _C0: real = 4.19000000E-003
c0 parameter
- _C1: real = 3.29000000E-003
c1 parameter
- _D0: real = -9.83000000E-003
d0 parameter
- _D1: real = -3.00000000E-003
d1 parameter
- _GAMMA0: real = -1.03756000E-001
gamma0 parameter
- _GAMMA1: real = -6.59510000E-002
gamma1 parameter
LDA_C_OW
Optimized Wigner
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -9.34969508E-002
a parameter
- _B: real = 1.77750857E+000
b parameter
LDA_C_OW_LYP
Wigner with corresponding LYP parameters
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -8.74178715E-002
a parameter
- _B: real = 1.77750857E+000
b parameter
LDA_C_PK09
Proynov and Kong 2009
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_PMGB06
Long-range LDA correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.00000000E-001
screening parameter
LDA_C_PW
Perdew & Wang
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 2.13700000E-001
alpha10
- _ALPHA1_1: real = 2.05480000E-001
alpha11
- _ALPHA1_2: real = 1.11250000E-001
alpha12
- _A_0: real = 3.10910000E-002
a0
- _A_1: real = 1.55450000E-002
a1
- _A_2: real = 1.68870000E-002
a2
- _BETA1_0: real = 7.59570000E+000
beta10
- _BETA1_1: real = 1.41189000E+001
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 3.58760000E+000
beta20
- _BETA2_1: real = 6.19770000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = 1.63820000E+000
beta30
- _BETA3_1: real = 3.36620000E+000
beta31
- _BETA3_2: real = 8.80260000E-001
beta32
- _BETA4_0: real = 4.92940000E-001
beta40
- _BETA4_1: real = 6.25170000E-001
beta41
- _BETA4_2: real = 4.96710000E-001
beta42
- _FZ20: real = 1.70992100E+000
fz20
- _PP_0: real = 1.00000000E+000
pp0
- _PP_1: real = 1.00000000E+000
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_PW_ERF
Short ranged correlation LDA (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- SHORT_RANGE_OMEGA: real = 5.00000000E-001
short-range screening parameter
LDA_C_PW_MOD
Perdew & Wang (modified)
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 2.13700000E-001
alpha10
- _ALPHA1_1: real = 2.05480000E-001
alpha11
- _ALPHA1_2: real = 1.11250000E-001
alpha12
- _A_0: real = 3.10907000E-002
a0
- _A_1: real = 1.55453500E-002
a1
- _A_2: real = 1.68869000E-002
a2
- _BETA1_0: real = 7.59570000E+000
beta10
- _BETA1_1: real = 1.41189000E+001
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 3.58760000E+000
beta20
- _BETA2_1: real = 6.19770000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = 1.63820000E+000
beta30
- _BETA3_1: real = 3.36620000E+000
beta31
- _BETA3_2: real = 8.80260000E-001
beta32
- _BETA4_0: real = 4.92940000E-001
beta40
- _BETA4_1: real = 6.25170000E-001
beta41
- _BETA4_2: real = 4.96710000E-001
beta42
- _FZ20: real = 1.70992093E+000
fz20
- _PP_0: real = 1.00000000E+000
pp0
- _PP_1: real = 1.00000000E+000
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_PW_RPA
Perdew & Wang (fit to the RPA energy)
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 8.24770000E-002
alpha10
- _ALPHA1_1: real = 3.53740000E-002
alpha11
- _ALPHA1_2: real = 2.88290000E-002
alpha12
- _A_0: real = 3.10910000E-002
a0
- _A_1: real = 1.55450000E-002
a1
- _A_2: real = 1.68870000E-002
a2
- _BETA1_0: real = 5.14860000E+000
beta10
- _BETA1_1: real = 6.48690000E+000
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 1.64830000E+000
beta20
- _BETA2_1: real = 1.30830000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = 2.36470000E-001
beta30
- _BETA3_1: real = 1.51800000E-001
beta31
- _BETA3_2: real = 4.79900000E-001
beta32
- _BETA4_0: real = 2.06140000E-001
beta40
- _BETA4_1: real = 8.23490000E-002
beta41
- _BETA4_2: real = 1.22790000E-001
beta42
- _FZ20: real = 1.70992100E+000
fz20
- _PP_0: real = 7.50000000E-001
pp0
- _PP_1: real = 7.50000000E-001
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_PZ
Perdew & Zunger
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 3.11000000E-002
a0 parameter
- _A1: real = 1.55500000E-002
a1 parameter
- _B0: real = -4.80000000E-002
b0 parameter
- _B1: real = -2.69000000E-002
b1 parameter
- _BETA10: real = 1.05290000E+000
beta10 parameter
- _BETA11: real = 1.39810000E+000
beta11 parameter
- _BETA20: real = 3.33400000E-001
beta20 parameter
- _BETA21: real = 2.61100000E-001
beta21 parameter
- _C0: real = 2.00000000E-003
c0 parameter
- _C1: real = 7.00000000E-004
c1 parameter
- _D0: real = -1.16000000E-002
d0 parameter
- _D1: real = -4.80000000E-003
d1 parameter
- _GAMMA0: real = -1.42300000E-001
gamma0 parameter
- _GAMMA1: real = -8.43000000E-002
gamma1 parameter
LDA_C_PZ_MOD
Perdew & Zunger (Modified)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 3.11000000E-002
a0 parameter
- _A1: real = 1.55500000E-002
a1 parameter
- _B0: real = -4.80000000E-002
b0 parameter
- _B1: real = -2.69000000E-002
b1 parameter
- _BETA10: real = 1.05290000E+000
beta10 parameter
- _BETA11: real = 1.39810000E+000
beta11 parameter
- _BETA20: real = 3.33400000E-001
beta20 parameter
- _BETA21: real = 2.61100000E-001
beta21 parameter
- _C0: real = 2.01915194E-003
c0 parameter
- _C1: real = 6.92551213E-004
c1 parameter
- _D0: real = -1.16320664E-002
d0 parameter
- _D1: real = -4.80126354E-003
d1 parameter
- _GAMMA0: real = -1.42300000E-001
gamma0 parameter
- _GAMMA1: real = -8.43000000E-002
gamma1 parameter
LDA_C_RC04
Ragot-Cortona
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_RPA
Random Phase Approximation (RPA)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_RPW92
Ruggeri, Rios, and Alavi restricted fit
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 2.13700000E-001
alpha10
- _ALPHA1_1: real = 2.66529000E-001
alpha11
- _ALPHA1_2: real = 1.11250000E-001
alpha12
- _A_0: real = 3.10907000E-002
a0
- _A_1: real = 1.55453500E-002
a1
- _A_2: real = 1.68869000E-002
a2
- _BETA1_0: real = 7.59570000E+000
beta10
- _BETA1_1: real = 1.41189000E+001
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 3.58760000E+000
beta20
- _BETA2_1: real = 6.19770000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = 1.63820000E+000
beta30
- _BETA3_1: real = 4.86059000E+000
beta31
- _BETA3_2: real = 8.80260000E-001
beta32
- _BETA4_0: real = 4.92940000E-001
beta40
- _BETA4_1: real = 7.50188000E-001
beta41
- _BETA4_2: real = 4.96710000E-001
beta42
- _FZ20: real = 1.70992093E+000
fz20
- _PP_0: real = 1.00000000E+000
pp0
- _PP_1: real = 1.00000000E+000
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_UPW92
Ruggeri, Rios, and Alavi unrestricted fit
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA1_0: real = 2.27012000E-001
alpha10
- _ALPHA1_1: real = 2.64193000E-001
alpha11
- _ALPHA1_2: real = 1.11250000E-001
alpha12
- _A_0: real = 3.10907000E-002
a0
- _A_1: real = 1.55453500E-002
a1
- _A_2: real = 1.68869000E-002
a2
- _BETA1_0: real = 7.59570000E+000
beta10
- _BETA1_1: real = 1.41189000E+001
beta11
- _BETA1_2: real = 1.03570000E+001
beta12
- _BETA2_0: real = 3.58760000E+000
beta20
- _BETA2_1: real = 6.19770000E+000
beta21
- _BETA2_2: real = 3.62310000E+000
beta22
- _BETA3_0: real = 1.76522000E+000
beta30
- _BETA3_1: real = 4.78287000E+000
beta31
- _BETA3_2: real = 8.80260000E-001
beta32
- _BETA4_0: real = 5.23918000E-001
beta40
- _BETA4_1: real = 7.50424000E-001
beta41
- _BETA4_2: real = 4.96710000E-001
beta42
- _FZ20: real = 1.70992093E+000
fz20
- _PP_0: real = 1.00000000E+000
pp0
- _PP_1: real = 1.00000000E+000
pp1
- _PP_2: real = 1.00000000E+000
pp2
LDA_C_VBH
von Barth & Hedin
- SCALE: real = 1.00000000E+000
Scales this functional
- _C0: real = 2.52000000E-002
c0 parameter
- _C1: real = 1.27000000E-002
c1 parameter
- _R0: real = 3.00000000E+001
r0 parameter
- _R1: real = 7.50000000E+001
r1 parameter
LDA_C_VWN
Vosko, Wilk & Nusair (VWN5)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_VWN_1
Vosko, Wilk & Nusair (VWN1)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_VWN_2
Vosko, Wilk & Nusair (VWN2)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_VWN_3
Vosko, Wilk & Nusair (VWN3)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_VWN_4
Vosko, Wilk & Nusair (VWN4)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_VWN_RPA
Vosko, Wilk & Nusair (VWN5_RPA)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_W20
Xie, Wu, and Zhao interpolation ansatz without fitting parameters
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_C_WIGNER
Wigner
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -4.40000000E-001
a parameter
- _B: real = 7.80000000E+000
b parameter
LDA_C_XALPHA
Slater’s Xalpha
- ALPHA: real = 1.00000000E+000
X-alpha multiplicative parameter
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_HOLE_T_C_LR
LDA exchange hole model in truncated coulomb potential
- CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]
Defines cutoff for lower integration boundary
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
LDA_K_GDS08_WORKER
Combined analytical theory with Monte Carlo sampling
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 8.60000000E-001
linear term
- _B: real = 2.24000000E-001
term proportional to the logarithm of the density
- _C: real = 0.00000000E+000
term proportional to the square of the logarithm
LDA_K_LP
Lee and Parr Gaussian ansatz for the kinetic energy
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_K_LP96
Liu-Parr kinetic
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 3.77700000E-002
C1 parameter
- _C2: real = -1.00200000E-002
C2 parameter
- _C3: real = 3.90000000E-004
C3 parameter
LDA_K_TF
Thomas-Fermi kinetic energy
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_K_ZLP
Wigner including kinetic energy contribution
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X
Slater exchange
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_1D_EHWLRG_1
LDA constructed from slab-like systems of 1 electron
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_1D_EHWLRG_2
LDA constructed from slab-like systems of 2 electrons
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_1D_EHWLRG_3
LDA constructed from slab-like systems of 3 electrons
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_CORRKSDT
Corrected KSDT by Karasiev, Dufty and Trickey
- SCALE: real = 1.00000000E+000
Scales this functional
- T: real = 0.00000000E+000
Temperature
LDA_XC_GDSMFB
Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
- SCALE: real = 1.00000000E+000
Scales this functional
- T: real = 0.00000000E+000
Temperature
LDA_XC_KSDT
Karasiev, Sjostrom, Dufty & Trickey
- SCALE: real = 1.00000000E+000
Scales this functional
- T: real = 0.00000000E+000
Temperature
LDA_XC_LP_A
Lee-Parr reparametrization A
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -5.35114333E-001
a parameter
- _B: real = 0.00000000E+000
b parameter
LDA_XC_LP_B
Lee-Parr reparametrization B
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -5.62037545E-001
a parameter
- _B: real = 1.36396462E-002
b parameter
LDA_XC_TETER93
Teter 93
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_TIH
Neural network LDA from Tozer et al
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_XC_ZLP
Zhao, Levy & Parr, Eq. (20)
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_1D_EXPONENTIAL
Exchange in 1D for an exponentially screened interaction
- BETA: real = 1.00000000E+000
Parameter of the exponential
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_1D_SOFT
Exchange in 1D for an soft-Coulomb interaction
- BETA: real = 1.00000000E+000
Parameter of the exponential
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_2D
Slater exchange
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_ERF
Short-range LDA exchange with error function kernel (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.00000000E-001
screening parameter
LDA_X_RAE
Rae self-energy corrected exchange
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_REL
Slater exchange with relativistic corrections
- SCALE: real = 1.00000000E+000
Scales this functional
LDA_X_SLOC
simple local model for Slater potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.67000000E+000
Prefactor
- _B: real = 3.00000000E-001
Exponent
LDA_X_YUKAWA
Short-range LDA exchange with Yukawa attenuation
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 3.00000000E-001
screening parameter
LYP
Uses the LYP functional
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
LYP_ADIABATIC
Uses the LYP correlation functional in an adiabatic fashion
- LAMBDA: real = 1.00000000E+000
Defines the parameter of the adiabatic curve.
MGGA_C_B88
Meta-GGA correlation by Becke
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_B94
Becke 1994 meta-GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _CAB: real = 6.30000000E-001
cab
- _CSS: real = 8.80000000E-001
css
- _GAMMA: real = 1.00000000E+000
gamma
MGGA_C_BC95
Becke correlation 95
- SCALE: real = 1.00000000E+000
Scales this functional
- _COPP: real = 3.10000000E-003
Opposite spin
- _CSS: real = 3.80000000E-002
Parallel spin
MGGA_C_CC
Self-interaction corrected correlation functional by Schmidt et al
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_CCALDA
Iso-orbital corrected LDA correlation by Lebeda et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _C: real = 1.00000000E+004
c
MGGA_C_CF22D
Minnesota CF22D correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 8.73863376E-001
a0
- _A1: real = 7.80661420E-002
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 6.57655026E+000
a2
- _A3: real = -1.12603015E+000
a3
- _A4: real = -3.24479789E+000
a4
- _A5: real = -2.18609084E+000
a5
- _A6: real = -3.48913504E+000
a6
- _A7: real = 3.09068972E+000
a7
- _A8: real = 3.86659247E+000
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 8.28203832E-001
b0
- _B1: real = -2.51870720E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = 1.04368063E+001
b2
- _B3: real = 3.58826708E+000
b3
- _B4: real = -5.78940414E+000
b4
- _B5: real = 3.35356021E+000
b5
- _B6: real = -2.43238438E+000
b6
- _B7: real = -1.14718333E+000
b7
- _B8: real = 2.99131605E+000
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_CS
Colle and Salvetti
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_DLDF
Dispersionless Density Functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CAB0: real = 1.00000000E+000
cab0
- _CAB1: real = 5.95153080E+000
cab1
- _CAB2: real = -1.11602877E+001
cab2
- _CAB3: real = 0.00000000E+000
cab3
- _CAB4: real = 0.00000000E+000
cab4
- _CSS0: real = 1.00000000E+000
css0
- _CSS1: real = -2.59608970E+000
css1
- _CSS2: real = 2.22337930E+000
css2
- _CSS3: real = 0.00000000E+000
css3
- _CSS4: real = 0.00000000E+000
css4
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_HLTAPW
Half-and-half meta-LDAized PW correlation by Lehtola and Marques
- SCALE: real = 1.00000000E+000
Scales this functional
- _LTAFRAC: real = 5.00000000E-001
Fraction of LTA density
MGGA_C_KCIS
Krieger, Chen, Iafrate, and Savin
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_KCISK
Krieger, Chen, and Kurth
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_M05
Minnesota M05 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CAB0: real = 1.00000000E+000
cab0
- _CAB1: real = 3.78569000E+000
cab1
- _CAB2: real = -1.41526100E+001
cab2
- _CAB3: real = -7.46589000E+000
cab3
- _CAB4: real = 1.79449100E+001
cab4
- _CSS0: real = 1.00000000E+000
css0
- _CSS1: real = 3.77344000E+000
css1
- _CSS2: real = -2.60446300E+001
css2
- _CSS3: real = 3.06991300E+001
css3
- _CSS4: real = -9.22695000E+000
css4
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M05_2X
Minnesota M05-2X correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CAB0: real = 1.00000000E+000
cab0
- _CAB1: real = 1.09297000E+000
cab1
- _CAB2: real = -3.79171000E+000
cab2
- _CAB3: real = 2.82810000E+000
cab3
- _CAB4: real = -1.05890900E+001
cab4
- _CSS0: real = 1.00000000E+000
css0
- _CSS1: real = -3.05430000E+000
css1
- _CSS2: real = 7.61854000E+000
css2
- _CSS3: real = 1.47665000E+000
css3
- _CSS4: real = -1.19236500E+001
css4
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M06
Minnesota M06 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 3.74153900E+000
cab0
- _CAB1: real = 2.18709800E+002
cab1
- _CAB2: real = -4.53125200E+002
cab2
- _CAB3: real = 2.93647900E+002
cab3
- _CAB4: real = -6.28747000E+001
cab4
- _CSS0: real = 5.09405500E-001
css0
- _CSS1: real = -1.49108500E+000
css1
- _CSS2: real = 1.72392200E+001
css2
- _CSS3: real = -3.85901800E+001
css3
- _CSS4: real = 2.84504400E+001
css4
- _DAB0: real = -2.74153900E+000
dab0
- _DAB1: real = -6.72011300E-001
dab1
- _DAB2: real = -7.93268800E-002
dab2
- _DAB3: real = 1.91868100E-003
dab3
- _DAB4: real = -2.03290200E-003
dab4
- _DAB5: real = 0.00000000E+000
dab5
- _DSS0: real = 4.90594500E-001
dss0
- _DSS1: real = -1.43734800E-001
dss1
- _DSS2: real = 2.35782400E-001
dss2
- _DSS3: real = 1.87101500E-003
dss3
- _DSS4: real = -3.78896300E-003
dss4
- _DSS5: real = 0.00000000E+000
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M06_2X
Minnesota M06-2X correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 8.83359600E-001
cab0
- _CAB1: real = 3.35797200E+001
cab1
- _CAB2: real = -7.04354800E+001
cab2
- _CAB3: real = 4.97827100E+001
cab3
- _CAB4: real = -1.85289100E+001
cab4
- _CSS0: real = 3.09785500E-001
css0
- _CSS1: real = -5.52864200E+000
css1
- _CSS2: real = 1.34742000E+001
css2
- _CSS3: real = -3.21362300E+001
css3
- _CSS4: real = 2.84674200E+001
css4
- _DAB0: real = 1.16640400E-001
dab0
- _DAB1: real = -9.12084700E-002
dab1
- _DAB2: real = -6.72618900E-002
dab2
- _DAB3: real = 6.72058000E-005
dab3
- _DAB4: real = 8.44801100E-004
dab4
- _DAB5: real = 0.00000000E+000
dab5
- _DSS0: real = 6.90214500E-001
dss0
- _DSS1: real = 9.84720400E-002
dss1
- _DSS2: real = 2.21479700E-001
dss2
- _DSS3: real = -1.96826400E-003
dss3
- _DSS4: real = -6.77547900E-003
dss4
- _DSS5: real = 0.00000000E+000
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M06_HF
Minnesota M06-HF correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 1.67463400E+000
cab0
- _CAB1: real = 5.73201700E+001
cab1
- _CAB2: real = 5.95541600E+001
cab2
- _CAB3: real = -2.31100700E+002
cab3
- _CAB4: real = 1.25519900E+002
cab4
- _CSS0: real = 1.02325400E-001
css0
- _CSS1: real = -2.45378300E+000
css1
- _CSS2: real = 2.91318000E+001
css2
- _CSS3: real = -3.49435800E+001
css3
- _CSS4: real = 2.31595500E+001
css4
- _DAB0: real = -6.74633800E-001
dab0
- _DAB1: real = -1.53400200E-001
dab1
- _DAB2: real = -9.02152100E-002
dab2
- _DAB3: real = -1.29203700E-003
dab3
- _DAB4: real = -2.35298300E-004
dab4
- _DAB5: real = 0.00000000E+000
dab5
- _DSS0: real = 8.97674600E-001
dss0
- _DSS1: real = -2.34583000E-001
dss1
- _DSS2: real = 2.36817300E-001
dss2
- _DSS3: real = -9.91389000E-004
dss3
- _DSS4: real = -1.14616500E-002
dss4
- _DSS5: real = 0.00000000E+000
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M06_L
Minnesota M06-L correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 6.04237400E-001
cab0
- _CAB1: real = 1.77678300E+002
cab1
- _CAB2: real = -2.51325200E+002
cab2
- _CAB3: real = 7.63517300E+001
cab3
- _CAB4: real = -1.25569900E+001
cab4
- _CSS0: real = 5.34946600E-001
css0
- _CSS1: real = 5.39662000E-001
css1
- _CSS2: real = -3.16121700E+001
css2
- _CSS3: real = 5.14959200E+001
css3
- _CSS4: real = -2.91961300E+001
css4
- _DAB0: real = 3.95762600E-001
dab0
- _DAB1: real = -5.61454600E-001
dab1
- _DAB2: real = 1.40396300E-002
dab2
- _DAB3: real = 9.83144200E-004
dab3
- _DAB4: real = -3.57717600E-003
dab4
- _DAB5: real = 0.00000000E+000
dab5
- _DSS0: real = 4.65053400E-001
dss0
- _DSS1: real = 1.61758900E-001
dss1
- _DSS2: real = 1.83365700E-001
dss2
- _DSS3: real = 4.69210000E-004
dss3
- _DSS4: real = -4.99057300E-003
dss4
- _DSS5: real = 0.00000000E+000
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M06_SX
Minnesota M06-SX correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 1.63738167E-001
cab0
- _CAB1: real = -4.36481171E-001
cab1
- _CAB2: real = -1.90232628E+000
cab2
- _CAB3: real = -1.42432903E+000
cab3
- _CAB4: real = -9.05909137E-001
cab4
- _CSS0: real = 1.17575011E+000
css0
- _CSS1: real = 6.58083497E-001
css1
- _CSS2: real = -2.78913775E+000
css2
- _CSS3: real = -1.18597602E+000
css3
- _CSS4: real = 1.16439928E+000
css4
- _DAB0: real = 7.40594620E-001
dab0
- _DAB1: real = 1.23306511E-002
dab1
- _DAB2: real = -1.88253422E-002
dab2
- _DAB3: real = 0.00000000E+000
dab3
- _DAB4: real = 0.00000000E+000
dab4
- _DAB5: real = 4.87276242E-004
dab5
- _DSS0: real = 8.17322574E-002
dss0
- _DSS1: real = -2.88531086E-002
dss1
- _DSS2: real = 9.05917735E-002
dss2
- _DSS3: real = 0.00000000E+000
dss3
- _DSS4: real = 0.00000000E+000
dss4
- _DSS5: real = -4.86297499E-004
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_M08_HX
Minnesota M08 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0
- _A1: real = -4.06613870E-001
a1
- _A10: real = -1.12974030E+002
a10
- _A11: real = 3.36293120E+002
a11
- _A2: real = -3.32325300E+000
a2
- _A3: real = 1.55409800E+000
a3
- _A4: real = 4.42480330E+001
a4
- _A5: real = -8.43519300E+001
a5
- _A6: real = -1.19555810E+002
a6
- _A7: real = 3.91470810E+002
a7
- _A8: real = 1.83638510E+002
a8
- _A9: real = -6.32682230E+002
a9
- _B0: real = 1.38123340E+000
b0
- _B1: real = -2.46838060E+000
b1
- _B10: real = -4.34308130E+002
b10
- _B11: real = 5.66279640E+001
b11
- _B2: real = -1.19015010E+001
b2
- _B3: real = -5.41126670E+001
b3
- _B4: real = 1.00558460E+001
b4
- _B5: real = 1.48006870E+002
b5
- _B6: real = 1.15614200E+002
b6
- _B7: real = 2.55918150E+002
b7
- _B8: real = 2.13207720E+002
b8
- _B9: real = -4.84120670E+002
b9
MGGA_C_M08_SO
Minnesota M08-SO correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0
- _A1: real = 0.00000000E+000
a1
- _A10: real = -1.96384250E+002
a10
- _A11: real = 1.18814590E+002
a11
- _A2: real = -3.99808860E+000
a2
- _A3: real = 1.29823400E+001
a3
- _A4: real = 1.01175070E+002
a4
- _A5: real = -8.95419840E+001
a5
- _A6: real = -3.56402420E+002
a6
- _A7: real = 2.06988030E+002
a7
- _A8: real = 4.60377800E+002
a8
- _A9: real = -2.45105590E+002
a9
- _B0: real = 1.00000000E+000
b0
- _B1: real = -4.41174030E+000
b1
- _B10: real = 5.66763000E+001
b10
- _B11: real = 3.16737460E+002
b11
- _B2: real = -6.41286220E+000
b2
- _B3: real = 4.75836350E+001
b3
- _B4: real = 1.86300530E+002
b4
- _B5: real = -1.28007840E+002
b5
- _B6: real = -5.53852580E+002
b6
- _B7: real = 1.38737270E+002
b7
- _B8: real = 4.16465370E+002
b8
- _B9: real = -2.66265770E+002
b9
MGGA_C_M11
Minnesota M11 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0
- _A1: real = 0.00000000E+000
a1
- _A10: real = -9.18410670E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = -3.89332500E+000
a2
- _A3: real = -2.16884550E+000
a3
- _A4: real = 9.34972000E+000
a4
- _A5: real = -1.98451400E+001
a5
- _A6: real = 2.34552530E+000
a6
- _A7: real = 7.92465130E+001
a7
- _A8: real = 9.60427570E+000
a8
- _A9: real = -6.78567190E+001
a9
- _B0: real = 7.22397980E-001
b0
- _B1: real = 4.37305640E-001
b1
- _B10: real = -1.14598680E+002
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = -1.60888090E+001
b2
- _B3: real = -6.55424370E+001
b3
- _B4: real = 3.20572300E+001
b4
- _B5: real = 1.86178880E+002
b5
- _B6: real = 2.04834680E+001
b6
- _B7: real = -7.08537390E+001
b7
- _B8: real = 4.44839150E+001
b8
- _B9: real = -9.44847470E+001
b9
MGGA_C_M11_L
Minnesota M11-L correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0
- _A1: real = 0.00000000E+000
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 2.75088000E+000
a2
- _A3: real = -1.56228700E+001
a3
- _A4: real = 9.36338100E+000
a4
- _A5: real = 2.14102400E+001
a5
- _A6: real = -1.42497500E+001
a6
- _A7: real = -1.13471200E+001
a7
- _A8: real = 1.02236500E+001
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 1.00000000E+000
b0
- _B1: real = -9.08206000E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = 6.13468200E+000
b2
- _B3: real = -1.33321600E+001
b3
- _B4: real = -1.46411500E+001
b4
- _B5: real = 1.71314300E+001
b5
- _B6: real = 2.48073800E+000
b6
- _B7: real = -1.00703600E+001
b7
- _B8: real = -1.11752100E-001
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_MN12_L
Minnesota MN12-L correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 8.84461000E-001
a0
- _A1: real = -2.20227900E-001
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 5.70137200E+000
a2
- _A3: real = -2.56237800E+000
a3
- _A4: real = -9.64682700E-001
a4
- _A5: real = 1.98218300E-001
a5
- _A6: real = 1.01997600E+001
a6
- _A7: real = 9.78935200E-001
a7
- _A8: real = -1.51272200E+000
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 5.32394800E-001
b0
- _B1: real = -5.83190900E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = 3.88238600E+000
b2
- _B3: real = 5.87848800E+000
b3
- _B4: real = 1.49322800E+001
b4
- _B5: real = -1.37463600E+001
b5
- _B6: real = -8.49232700E+000
b6
- _B7: real = -2.48654800E+000
b7
- _B8: real = -1.82234600E+001
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_MN12_SX
Minnesota MN12-SX correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 7.17116100E-001
a0
- _A1: real = -2.38091400E+000
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 5.79356500E+000
a2
- _A3: real = -1.24362400E+000
a3
- _A4: real = 1.36492000E+001
a4
- _A5: real = -2.11081200E+001
a5
- _A6: real = -1.59876700E+001
a6
- _A7: real = 1.42920800E+001
a7
- _A8: real = 6.14919100E+000
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 4.66369900E-001
b0
- _B1: real = -9.11068500E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = 8.70505100E+000
b2
- _B3: real = -1.81394900E+000
b3
- _B4: real = -4.14721100E-001
b4
- _B5: real = -1.02152700E+001
b5
- _B6: real = 8.24027000E-001
b6
- _B7: real = 4.99381500E+000
b7
- _B8: real = -2.56393000E+001
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_MN15
Minnesota MN15 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.09325075E+000
a0
- _A1: real = -2.69735037E-001
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 6.36899761E+000
a2
- _A3: real = -2.45337101E-001
a3
- _A4: real = -1.58710344E+000
a4
- _A5: real = 1.24698862E-001
a5
- _A6: real = 1.60581986E+000
a6
- _A7: real = 4.66206031E-001
a7
- _A8: real = 3.48497865E+000
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 1.42742499E+000
b0
- _B1: real = -3.57883682E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = 7.39872755E+000
b2
- _B3: real = 3.92781056E+000
b3
- _B4: real = 2.78980464E+000
b4
- _B5: real = 4.98832046E+000
b5
- _B6: real = 3.07946432E+000
b6
- _B7: real = 3.52163686E+000
b7
- _B8: real = 4.76967199E+000
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_MN15_L
Minnesota MN15-L correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 9.52058087E-001
a0
- _A1: real = -7.56954364E-001
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = 5.67739609E+000
a2
- _A3: real = -5.01710478E+000
a3
- _A4: real = -5.10654071E+000
a4
- _A5: real = -4.81205333E+000
a5
- _A6: real = 3.39764009E+000
a6
- _A7: real = 1.98004152E+000
a7
- _A8: real = 1.01231046E+001
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 8.19504932E-001
b0
- _B1: real = -7.68935891E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = -7.05326630E-001
b2
- _B3: real = -6.00096421E-001
b3
- _B4: real = 1.10333253E+001
b4
- _B5: real = 5.86196934E+000
b5
- _B6: real = 8.91386547E+000
b6
- _B7: real = 5.74529876E+000
b7
- _B8: real = 4.25488084E+000
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_PKZB
Perdew, Kurth, Zupan, and Blaha
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_R2SCAN
Re-regularized SCAN correlation by Furness et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _ETA: real = 1.00000000E-003
Regularization parameter
MGGA_C_R2SCAN01
Re-regularized SCAN correlation with larger value for eta
- SCALE: real = 1.00000000E+000
Scales this functional
- _ETA: real = 1.00000000E-002
Regularization parameter
MGGA_C_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
pc07 a
- _B: real = 2.58304000E-001
pc07 b
MGGA_C_REVM06
Revised Minnesota M06 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 1.22240160E+000
cab0
- _CAB1: real = 6.61390734E-001
cab1
- _CAB2: real = -1.88458104E+000
cab2
- _CAB3: real = -2.78036057E+000
cab3
- _CAB4: real = -3.06857934E+000
cab4
- _CSS0: real = 9.01722458E-001
css0
- _CSS1: real = 2.07999183E-001
css1
- _CSS2: real = -1.82374756E+000
css2
- _CSS3: real = -1.38443043E+000
css3
- _CSS4: real = -4.42325338E-001
css4
- _DAB0: real = -3.39066672E-001
dab0
- _DAB1: real = 3.79015638E-003
dab1
- _DAB2: real = -2.76248598E-002
dab2
- _DAB3: real = 0.00000000E+000
dab3
- _DAB4: real = 0.00000000E+000
dab4
- _DAB5: real = 4.07628516E-004
dab5
- _DSS0: real = -1.46709590E-001
dss0
- _DSS1: real = -1.83218701E-004
dss1
- _DSS2: real = 8.48437243E-002
dss2
- _DSS3: real = 0.00000000E+000
dss3
- _DSS4: real = 0.00000000E+000
dss4
- _DSS5: real = 2.28067717E-004
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_REVM06_L
Minnesota revM06-L correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_AB: real = 3.04966000E-003
alpha_ab
- _ALPHA_SS: real = 5.15088000E-003
alpha_ss
- _CAB0: real = 3.44360696E-001
cab0
- _CAB1: real = -5.57080242E-001
cab1
- _CAB2: real = -2.00982116E+000
cab2
- _CAB3: real = -1.85764189E+000
cab3
- _CAB4: real = -1.07663986E+000
cab4
- _CSS0: real = 1.22765975E+000
css0
- _CSS1: real = 8.55201283E-001
css1
- _CSS2: real = -3.11334668E+000
css2
- _CSS3: real = -2.23967803E+000
css3
- _CSS4: real = 3.54638962E-001
css4
- _DAB0: real = 4.00714600E-001
dab0
- _DAB1: real = 1.57965690E-002
dab1
- _DAB2: real = -3.26809840E-002
dab2
- _DAB3: real = 0.00000000E+000
dab3
- _DAB4: real = 0.00000000E+000
dab4
- _DAB5: real = 1.26013200E-003
dab5
- _DSS0: real = -5.38821292E-001
dss0
- _DSS1: real = -2.82960300E-002
dss1
- _DSS2: real = 2.38896960E-002
dss2
- _DSS3: real = 0.00000000E+000
dss3
- _DSS4: real = 0.00000000E+000
dss4
- _DSS5: real = -2.43790200E-003
dss5
- _FERMI_D_CNST: real = 1.00000000E-010
Constant for the correction term similar to 10.1063/1.2800011
- _GAMMA_AB: real = 3.10000000E-003
gamma_ab
- _GAMMA_SS: real = 6.00000000E-002
gamma_ss
MGGA_C_REVM11
Revised Minnesota M11 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
a0
- _A1: real = 0.00000000E+000
a1
- _A10: real = 0.00000000E+000
a10
- _A11: real = 0.00000000E+000
a11
- _A2: real = -7.86021298E-001
a2
- _A3: real = -5.11325854E+000
a3
- _A4: real = -4.07164889E+000
a4
- _A5: real = 1.58064212E+000
a5
- _A6: real = 8.41356876E+000
a6
- _A7: real = 0.00000000E+000
a7
- _A8: real = 0.00000000E+000
a8
- _A9: real = 0.00000000E+000
a9
- _B0: real = 9.73283902E-001
b0
- _B1: real = -2.16744504E+000
b1
- _B10: real = 0.00000000E+000
b10
- _B11: real = 0.00000000E+000
b11
- _B2: real = -9.33183246E+000
b2
- _B3: real = -1.29399607E+001
b3
- _B4: real = -2.21293207E+000
b4
- _B5: real = -2.95085491E+000
b5
- _B6: real = -1.50663194E+000
b6
- _B7: real = 0.00000000E+000
b7
- _B8: real = 0.00000000E+000
b8
- _B9: real = 0.00000000E+000
b9
MGGA_C_REVSCAN
revised SCAN
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_REVSCAN_VV10
REVSCAN + VV10 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_REVTM
revised Tao and Mo 2016 exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _C0_C0: real = 0.00000000E+000
C0_c0
- _C0_C1: real = 1.00000000E-001
C0_c1
- _C0_C2: real = 3.20000000E-001
C0_c2
- _C0_C3: real = 0.00000000E+000
C0_c3
- _D: real = 2.80000000E+000
d
MGGA_C_REVTPSS
revised TPSS correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _C0_C0: real = 5.90000000E-001
C0_c0
- _C0_C1: real = 9.26900000E-001
C0_c1
- _C0_C2: real = 6.22500000E-001
C0_c2
- _C0_C3: real = 2.15400000E+000
C0_c3
- _D: real = 2.80000000E+000
d
MGGA_C_RMGGAC
Revised correlation energy for MGGAC exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_RPPSCAN
r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
- SCALE: real = 1.00000000E+000
Scales this functional
- _ETA: real = 1.00000000E-003
Regularization parameter
MGGA_C_RREGTM
Revised regTM correlation by Jana et al
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_RSCAN
Regularized SCAN correlation by Bartok and Yates
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_SCAN
SCAN correlation of Sun, Ruzsinszky, and Perdew
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_SCANL
Deorbitalized SCAN (SCAN-L) correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
pc07 a
- _B: real = 2.58304000E-001
pc07 b
MGGA_C_SCANL_RVV10
SCAN-L + rVV10 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_SCANL_VV10
SCAN-L + VV10 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_SCAN_RVV10
SCAN + rVV10 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_SCAN_VV10
SCAN + VV10 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_TM
Tao and Mo 2016 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 6.67245506E-002
beta
- _C0_C0: real = 0.00000000E+000
C0_c0
- _C0_C1: real = 1.00000000E-001
C0_c1
- _C0_C2: real = 3.20000000E-001
C0_c2
- _C0_C3: real = 0.00000000E+000
C0_c3
- _D: real = 2.80000000E+000
d
MGGA_C_TPSS
Tao, Perdew, Staroverov & Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 6.67245506E-002
beta
- _C0_C0: real = 5.30000000E-001
C0_c0
- _C0_C1: real = 8.70000000E-001
C0_c1
- _C0_C2: real = 5.00000000E-001
C0_c2
- _C0_C3: real = 2.26000000E+000
C0_c3
- _D: real = 2.80000000E+000
d
MGGA_C_TPSSLOC
Semilocal dynamical correlation
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_C_TPSS_GAUSSIAN
Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 6.67263212E-002
beta
- _C0_C0: real = 5.30000000E-001
C0_c0
- _C0_C1: real = 8.70000000E-001
C0_c1
- _C0_C2: real = 5.00000000E-001
C0_c2
- _C0_C3: real = 2.26000000E+000
C0_c3
- _D: real = 2.80000000E+000
d
MGGA_C_VSXC
VSXC (correlation part)
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA_OS: real = 3.04966000E-003
opposite-spin alpha
- _ALPHA_SS: real = 5.15088000E-003
same-spin alpha
- _DAB0: real = 7.03501000E-001
opposite-spin a parameter
- _DAB1: real = 7.69457400E-003
opposite-spin b parameter
- _DAB2: real = 5.15276500E-002
opposite-spin c parameter
- _DAB3: real = 3.39430800E-005
opposite-spin d parameter
- _DAB4: real = -1.26942000E-003
opposite-spin e parameter
- _DAB5: real = 1.29611800E-003
opposite-spin f parameter
- _DSS0: real = 3.27091200E-001
same-spin a parameter
- _DSS1: real = -3.22891500E-002
same-spin b parameter
- _DSS2: real = -2.94240600E-002
same-spin c parameter
- _DSS3: real = 2.13422200E-003
same-spin d parameter
- _DSS4: real = -5.45155900E-003
same-spin e parameter
- _DSS5: real = 1.57757500E-002
same-spin f parameter
MGGA_K_CSK1
mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.00000000E+000
exponent used in the interpolation
MGGA_K_CSK4
mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.00000000E+000
exponent used in the interpolation
MGGA_K_CSK_LOC1
mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.00000000E+000
exponent used in the interpolation
- _CP: real = -2.75000000E-001
coefficient of the p term
- _CQ: real = 2.89500000E+000
coefficient of the q term
MGGA_K_CSK_LOC4
mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.00000000E+000
exponent used in the interpolation
- _CP: real = -2.75000000E-001
coefficient of the p term
- _CQ: real = 2.89500000E+000
coefficient of the q term
MGGA_K_GEA2
Second-order gradient expansion
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_K_GEA4
Fourth-order gradient expansion
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_K_L04
L0.4 by Laricchia et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 4.02000000E-001
kappa parameter
MGGA_K_L06
L0.6 by Laricchia et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 6.23000000E-001
kappa parameter
MGGA_K_PC07
Perdew and Constantin 2007
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 5.38900000E-001
a
- _B: real = 3.00000000E+000
b
MGGA_K_PC07_OPT
Reoptimized PC07 by Mejia-Rodriguez and Trickey
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
a
- _B: real = 2.58304000E-001
b
MGGA_K_PGSL025
PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Coefficient of Laplacian term
- _MU: real = 1.48148148E+000
Prefactor in exponent
MGGA_K_RDA
Reduced derivative approximation by Karasiev et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.64766200E+001
a
- _A0: real = 5.06160000E-001
A0
- _A1: real = 3.04121000E+000
A1
- _A2: real = -3.45670000E-001
A2
- _A3: real = -1.89738000E+000
A3
- _B: real = 1.88065800E+001
b
- _BETA1: real = 1.29691000E+000
beta1
- _BETA2: real = 5.61840000E-001
beta2
- _BETA3: real = 2.19440000E-001
beta3
- _C: real = -9.03460000E-001
c
MGGA_XC_B97M_V
B97M-V exchange-correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS00: real = 1.00000000E+000
u^00 coefficient for opposite-spin correlation
- _COS01: real = 1.57300000E+000
u^01 coefficient for opposite-spin correlation
- _COS03: real = -6.29800000E+000
u^03 coefficient for opposite-spin correlation
- _COS10: real = 2.53500000E+000
u^10 coefficient for opposite-spin correlation
- _COS32: real = -6.42700000E+000
u^32 coefficient for opposite-spin correlation
- _CSS00: real = 1.00000000E+000
u^00 coefficient for same-spin correlation
- _CSS02: real = -1.85500000E+000
u^02 coefficient for same-spin correlation
- _CSS10: real = -5.66800000E+000
u^10 coefficient for same-spin correlation
- _CSS32: real = -2.04970000E+001
u^32 coefficient for same-spin correlation
- _CSS42: real = -2.03640000E+001
u^42 coefficient for same-spin correlation
- _CX00: real = 1.00000000E+000
u^00 coefficient for exchange
- _CX01: real = 1.30800000E+000
u^01 coefficient for exchange
- _CX02: real = 1.90100000E+000
u^02 coefficient for exchange
- _CX10: real = 4.16000000E-001
u^10 coefficient for exchange
- _CX11: real = 3.07000000E+000
u^01 coefficient for exchange
MGGA_XC_CC06
Cancio and Chou 2006
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_HLE17
high local exchange 2017
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_LP90
Lee & Parr, Eq. (56)
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_OTPSS_D
oTPSS-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_TPSSLYP1W
TPSSLYP1W
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_VCML_RVV10
VCML-rVV10 by Trepte and Voss
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_XC_ZLP
Zhao, Levy & Parr, Eq. (21)
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_2D_JS17
JS17 meta-GGA for 2D
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_2D_PRHG07
Pittalis-Rasanen-Helbig-Gross 2007
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_2D_PRHG07_PRP10
PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_B00
Becke 2000
- SCALE: real = 1.00000000E+000
Scales this functional
- _AT: real = 9.28000000E-001
at
- _GAMMA: real = 1.00000000E+000
gamma
MGGA_X_BJ06
Becke & Johnson 06
- C: real = 1.00000000E+000
This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 0.00000000E+000
alpha = 0 for BJ06 and 1 for RPP
MGGA_X_BLOC
functional with balanced localization
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E-001
b
- _BLOC_A: real = 4.00000000E+000
BLOC_a
- _BLOC_B: real = -3.30000000E+000
BLOC_b
- _C: real = 1.59096000E+000
c
- _E: real = 1.53700000E+000
e
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510000E-001
Coefficient of the 2nd order expansion
MGGA_X_BR89
Becke-Roussel 89, gamma = 0.8
- SCALE: real = 1.00000000E+000
Scales this functional
- _AT: real = 0.00000000E+000
at
- _GAMMA: real = 8.00000000E-001
gamma
MGGA_X_BR89_1
Becke-Roussel 89, gamma = 1.0
- SCALE: real = 1.00000000E+000
Scales this functional
- _AT: real = 0.00000000E+000
at
- _GAMMA: real = 1.00000000E+000
gamma
MGGA_X_BR89_EXPLICIT
Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 8.00000000E-001
gamma
MGGA_X_BR89_EXPLICIT_1
Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
gamma
MGGA_X_EDMGGA
Tao 2001
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_EEL
Exact exchange-like exchange of Aschebrock et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 3.00000000E+000
a0 parameter
- _C: real = 4.75927900E+000
c parameter
- _X0: real = 1.41188476E-001
x0 parameter
MGGA_X_FT98
Filatov and Thiel 1998 meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 5.28014000E-003
a
- _A1: real = 2.81604900E+000
a1
- _A2: real = 8.79058000E-001
a2
- _B: real = 3.90453900E-005
b
- _B1: real = 3.98773000E-001
b1
- _B2: real = 6.63641380E+001
b2
MGGA_X_GDME_0
Generalized density-matrix with a=0
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 0.00000000E+000
center of the s expansion of density-matrix
- _AA: real = 7.06858347E+000
parameter of the first (LDA) term
- _BB: real = 9.16297857E+000
parameter of the correction term
MGGA_X_GDME_KOS
Generalized density-matrix with a=0.00638
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 6.38000000E-003
center of the s expansion of density-matrix
- _AA: real = 7.06858347E+000
parameter of the first (LDA) term
- _BB: real = 9.16297857E+000
parameter of the correction term
MGGA_X_GDME_NV
Generalized density-matrix with a=1/2
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 5.00000000E-001
center of the s expansion of density-matrix
- _AA: real = 7.06858347E+000
parameter of the first (LDA) term
- _BB: real = 9.16297857E+000
parameter of the correction term
MGGA_X_GDME_VT
Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 0.00000000E+000
center of the s expansion of density-matrix
- _AA: real = 7.31275000E+000
parameter of the first (LDA) term
- _BB: real = 5.43182000E+000
parameter of the correction term
MGGA_X_GVT4
GVT4 (X part of VSXC)
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_GX
GX functional of Loos
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHAINF: real = 8.52000000E-001
alphainf
- _C0: real = 8.27411000E-001
c0
- _C1: real = -6.43560000E-001
c1
MGGA_X_HLTA
Half-and-half meta-LDAized LDA exchange by Lehtola and Marques
- SCALE: real = 1.00000000E+000
Scales this functional
- _LTAFRAC: real = 5.00000000E-001
Fraction of LTA density
MGGA_X_JK
Jemmer-Knowles meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.86000000E-002
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
MGGA_X_KTBM_0
KTBM learned exchange - 0
- A2B: real = 1.26957657E-002
a2b
- A2T: real = 6.36399057E-003
a2t
- AB: real = -1.01436763E-001
ab
- AT: real = 2.90691552E-001
at
- B2B: real = 2.12022819E-001
b2b
- B2T: real = 2.33860564E-001
b2t
- BB: real = 2.33045893E-001
bb
- BT: real = 9.37613150E-002
bt
- CB: real = 9.12960807E-001
cb
- CT: real = 1.03040764E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.02280932E-002
xb
- XT: real = 5.90561618E-002
xt
MGGA_X_KTBM_1
KTBM learned exchange - 1
- A2B: real = 1.24570180E-002
a2b
- A2T: real = 6.86397205E-003
a2t
- AB: real = -9.99033464E-002
ab
- AT: real = 2.89941159E-001
at
- B2B: real = 2.12789624E-001
b2b
- B2T: real = 2.32909154E-001
b2t
- BB: real = 2.32484527E-001
bb
- BT: real = 9.52700715E-002
bt
- CB: real = 9.09280346E-001
cb
- CT: real = 1.02637527E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 2.97194425E-002
xb
- XT: real = 5.94781367E-002
xt
MGGA_X_KTBM_10
KTBM learned exchange - 10
- A2B: real = -1.04012522E-002
a2b
- A2T: real = 1.76118535E-002
a2t
- AB: real = -1.21609895E-001
ab
- AT: real = 3.09129121E-001
at
- B2B: real = 2.32780354E-001
b2b
- B2T: real = 2.55672720E-001
b2t
- BB: real = 2.51183019E-001
bb
- BT: real = 8.48894460E-002
bt
- CB: real = 8.89924279E-001
cb
- CT: real = 1.03332549E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 4.21852157E-002
xb
- XT: real = 4.18665889E-002
xt
MGGA_X_KTBM_11
KTBM learned exchange - 11
- A2B: real = -1.11532348E-002
a2b
- A2T: real = 1.74930922E-002
a2t
- AB: real = -1.26543916E-001
ab
- AT: real = 3.15420691E-001
at
- B2B: real = 2.40562624E-001
b2b
- B2T: real = 2.56845183E-001
b2t
- BB: real = 2.52956386E-001
bb
- BT: real = 8.46516507E-002
bt
- CB: real = 8.85263361E-001
cb
- CT: real = 1.03728554E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 4.24745651E-002
xb
- XT: real = 4.16629414E-002
xt
MGGA_X_KTBM_12
KTBM learned exchange - 12
- A2B: real = -1.47081210E-002
a2b
- A2T: real = 1.91118917E-002
a2t
- AB: real = -1.37194679E-001
ab
- AT: real = 3.25079445E-001
at
- B2B: real = 2.56271199E-001
b2b
- B2T: real = 2.52672366E-001
b2t
- BB: real = 2.50102017E-001
bb
- BT: real = 8.86701304E-002
bt
- CB: real = 8.67868574E-001
cb
- CT: real = 1.03289929E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 4.46641460E-002
xb
- XT: real = 3.77689703E-002
xt
MGGA_X_KTBM_13
KTBM learned exchange - 13
- A2B: real = -1.88712715E-002
a2b
- A2T: real = 2.02090819E-002
a2t
- AB: real = -1.55895772E-001
ab
- AT: real = 3.40880852E-001
at
- B2B: real = 2.73231836E-001
b2b
- B2T: real = 2.41357187E-001
b2t
- BB: real = 2.36869262E-001
bb
- BT: real = 9.89944946E-002
bt
- CB: real = 8.52687633E-001
cb
- CT: real = 1.02243705E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 4.69725030E-002
xb
- XT: real = 3.20178528E-002
xt
MGGA_X_KTBM_14
KTBM learned exchange - 14
- A2B: real = -2.23301621E-002
a2b
- A2T: real = 1.92717140E-002
a2t
- AB: real = -1.83729979E-001
ab
- AT: real = 3.71261890E-001
at
- B2B: real = 2.81371259E-001
b2b
- B2T: real = 2.27670996E-001
b2t
- BB: real = 2.23486856E-001
bb
- BT: real = 1.14463423E-001
bt
- CB: real = 8.47103141E-001
cb
- CT: real = 1.00982684E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.44711956E-002
xb
- XT: real = 1.86613283E-002
xt
MGGA_X_KTBM_15
KTBM learned exchange - 15
- A2B: real = -2.30892205E-002
a2b
- A2T: real = 2.08063888E-002
a2t
- AB: real = -1.53931925E-001
ab
- AT: real = 3.35500272E-001
at
- B2B: real = 2.53247674E-001
b2b
- B2T: real = 2.71116870E-001
b2t
- BB: real = 2.67419170E-001
bb
- BT: real = 8.13054528E-002
bt
- CB: real = 8.62053099E-001
cb
- CT: real = 1.03029762E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.06109913E-002
xb
- XT: real = 2.66440051E-002
xt
MGGA_X_KTBM_16
KTBM learned exchange - 16
- A2B: real = -2.08412033E-002
a2b
- A2T: real = 1.82679663E-002
a2t
- AB: real = -1.64401392E-001
ab
- AT: real = 3.47852796E-001
at
- B2B: real = 2.62470794E-001
b2b
- B2T: real = 2.69263903E-001
b2t
- BB: real = 2.66682468E-001
bb
- BT: real = 8.26710811E-002
bt
- CB: real = 8.51726257E-001
cb
- CT: real = 1.02894453E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.14092557E-002
xb
- XT: real = 2.54885323E-002
xt
MGGA_X_KTBM_17
KTBM learned exchange - 17
- A2B: real = -2.52501572E-002
a2b
- A2T: real = 2.04914517E-002
a2t
- AB: real = -1.76908975E-001
ab
- AT: real = 3.56834592E-001
at
- B2B: real = 2.75797971E-001
b2b
- B2T: real = 2.59793189E-001
b2t
- BB: real = 2.57367827E-001
bb
- BT: real = 9.01287350E-002
bt
- CB: real = 8.46031797E-001
cb
- CT: real = 1.02927567E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.31698988E-002
xb
- XT: real = 2.09382649E-002
xt
MGGA_X_KTBM_18
KTBM learned exchange - 18
- A2B: real = -2.91625372E-002
a2b
- A2T: real = 2.13892076E-002
a2t
- AB: real = -1.91565668E-001
ab
- AT: real = 3.69584004E-001
at
- B2B: real = 2.85306827E-001
b2b
- B2T: real = 2.46358390E-001
b2t
- BB: real = 2.42865638E-001
bb
- BT: real = 1.04246515E-001
bt
- CB: real = 8.46323857E-001
cb
- CT: real = 1.02389142E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.43978649E-002
xb
- XT: real = 1.63036830E-002
xt
MGGA_X_KTBM_19
KTBM learned exchange - 19
- A2B: real = -2.65280338E-002
a2b
- A2T: real = 1.73466026E-002
a2t
- AB: real = -1.99708789E-001
ab
- AT: real = 3.88648251E-001
at
- B2B: real = 2.88315264E-001
b2b
- B2T: real = 2.33643139E-001
b2t
- BB: real = 2.32655459E-001
bb
- BT: real = 1.19582991E-001
bt
- CB: real = 8.50006340E-001
cb
- CT: real = 1.01775093E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.56346023E-002
xb
- XT: real = 1.30063445E-002
xt
MGGA_X_KTBM_2
KTBM learned exchange - 2
- A2B: real = 1.19985795E-002
a2b
- A2T: real = 7.75512829E-003
a2t
- AB: real = -9.97732470E-002
ab
- AT: real = 2.90584103E-001
at
- B2B: real = 2.17064086E-001
b2b
- B2T: real = 2.30236770E-001
b2t
- BB: real = 2.29438957E-001
bb
- BT: real = 9.78868238E-002
bt
- CB: real = 9.11214221E-001
cb
- CT: real = 1.02959367E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 2.84428915E-002
xb
- XT: real = 6.06863269E-002
xt
MGGA_X_KTBM_20
KTBM learned exchange - 20
- A2B: real = -2.29826067E-002
a2b
- A2T: real = 1.46077123E-002
a2t
- AB: real = -1.83519167E-001
ab
- AT: real = 3.65007256E-001
at
- B2B: real = 2.74727268E-001
b2b
- B2T: real = 2.63224759E-001
b2t
- BB: real = 2.65777013E-001
bb
- BT: real = 8.95449656E-002
bt
- CB: real = 8.28784206E-001
cb
- CT: real = 1.01651876E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.37926518E-002
xb
- XT: real = 1.78660762E-002
xt
MGGA_X_KTBM_21
KTBM learned exchange - 21
- A2B: real = -2.75127315E-002
a2b
- A2T: real = 1.71873157E-002
a2t
- AB: real = -1.93342187E-001
ab
- AT: real = 3.71782511E-001
at
- B2B: real = 2.80283990E-001
b2b
- B2T: real = 2.58542657E-001
b2t
- BB: real = 2.61609290E-001
bb
- BT: real = 9.41796628E-002
bt
- CB: real = 8.36987991E-001
cb
- CT: real = 1.02615895E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.52934700E-002
xb
- XT: real = 1.41413088E-002
xt
MGGA_X_KTBM_22
KTBM learned exchange - 22
- A2B: real = -3.02596896E-002
a2b
- A2T: real = 1.84551650E-002
a2t
- AB: real = -1.98630205E-001
ab
- AT: real = 3.75325742E-001
at
- B2B: real = 2.83727743E-001
b2b
- B2T: real = 2.52828122E-001
b2t
- BB: real = 2.57281530E-001
bb
- BT: real = 9.97014847E-002
bt
- CB: real = 8.42951890E-001
cb
- CT: real = 1.03143156E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.54919606E-002
xb
- XT: real = 1.23312202E-002
xt
MGGA_X_KTBM_23
KTBM learned exchange - 23
- A2B: real = -2.42452852E-002
a2b
- A2T: real = 1.24759198E-002
a2t
- AB: real = -1.99987303E-001
ab
- AT: real = 3.83459873E-001
at
- B2B: real = 2.85830665E-001
b2b
- B2T: real = 2.41418853E-001
b2t
- BB: real = 2.49214224E-001
bb
- BT: real = 1.13460173E-001
bt
- CB: real = 8.49393129E-001
cb
- CT: real = 1.02955899E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 5.11224328E-002
xb
- XT: real = 1.73236206E-002
xt
MGGA_X_KTBM_24
KTBM learned exchange - 24
- A2B: real = 2.87861157E-002
a2b
- A2T: real = -3.44286798E-002
a2t
- AB: real = -1.68524858E-001
ab
- AT: real = 3.92077318E-001
at
- B2B: real = 2.82187235E-001
b2b
- B2T: real = 2.08591137E-001
b2t
- BB: real = 2.39137808E-001
bb
- BT: real = 1.39893509E-001
bt
- CB: real = 8.50000918E-001
cb
- CT: real = 1.02284131E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 2.75656526E-002
xb
- XT: real = 5.89850070E-002
xt
MGGA_X_KTBM_3
KTBM learned exchange - 3
- A2B: real = -4.49879122E-003
a2b
- A2T: real = 2.25638688E-002
a2t
- AB: real = -9.53034515E-002
ab
- AT: real = 2.82635760E-001
at
- B2B: real = 2.37866068E-001
b2b
- B2T: real = 2.19517854E-001
b2t
- BB: real = 2.22080166E-001
bb
- BT: real = 1.08652870E-001
bt
- CB: real = 9.06205652E-001
cb
- CT: real = 1.03798116E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.12313611E-002
xb
- XT: real = 5.53509045E-002
xt
MGGA_X_KTBM_4
KTBM learned exchange - 4
- A2B: real = -2.46183022E-002
a2b
- A2T: real = 3.91606402E-002
a2t
- AB: real = -3.87857082E-002
ab
- AT: real = 2.16437623E-001
at
- B2B: real = 2.42089019E-001
b2b
- B2T: real = 2.18782148E-001
b2t
- BB: real = 2.22310394E-001
bb
- BT: real = 1.12054412E-001
bt
- CB: real = 9.11162657E-001
cb
- CT: real = 1.04472551E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.35782459E-002
xb
- XT: real = 4.91733748E-002
xt
MGGA_X_KTBM_5
KTBM learned exchange - 5
- A2B: real = -8.66483100E-003
a2b
- A2T: real = 2.33157611E-002
a2t
- AB: real = -7.90283354E-002
ab
- AT: real = 2.67577630E-001
at
- B2B: real = 2.19656073E-001
b2b
- B2T: real = 2.46409606E-001
b2t
- BB: real = 2.30725093E-001
bb
- BT: real = 9.91393613E-002
bt
- CB: real = 9.07728079E-001
cb
- CT: real = 1.01256028E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.41275359E-002
xb
- XT: real = 5.31603347E-002
xt
MGGA_X_KTBM_6
KTBM learned exchange - 6
- A2B: real = -3.89970503E-003
a2b
- A2T: real = 1.85165842E-002
a2t
- AB: real = -9.16232751E-002
ab
- AT: real = 2.83119570E-001
at
- B2B: real = 2.23614291E-001
b2b
- B2T: real = 2.46430912E-001
b2t
- BB: real = 2.35050675E-001
bb
- BT: real = 9.41998642E-002
bt
- CB: real = 8.92764829E-001
cb
- CT: real = 1.01079902E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.49156581E-002
xb
- XT: real = 5.32222075E-002
xt
MGGA_X_KTBM_7
KTBM learned exchange - 7
- A2B: real = -3.15531999E-003
a2b
- A2T: real = 1.75537156E-002
a2t
- AB: real = -9.95516506E-002
ab
- AT: real = 2.91353571E-001
at
- B2B: real = 2.33575414E-001
b2b
- B2T: real = 2.38984561E-001
b2t
- BB: real = 2.40246238E-001
bb
- BT: real = 8.98207695E-002
bt
- CB: real = 8.79696899E-001
cb
- CT: real = 1.02471322E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.49656690E-002
xb
- XT: real = 5.28730263E-002
xt
MGGA_X_KTBM_8
KTBM learned exchange - 8
- A2B: real = -1.46604998E-002
a2b
- A2T: real = 2.54877947E-002
a2t
- AB: real = -1.09648315E-001
ab
- AT: real = 2.96738757E-001
at
- B2B: real = 2.52143882E-001
b2b
- B2T: real = 2.28072642E-001
b2t
- BB: real = 2.25381954E-001
bb
- BT: real = 1.03501107E-001
bt
- CB: real = 8.92398364E-001
cb
- CT: real = 1.03835045E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 3.77029388E-002
xb
- XT: real = 4.68369914E-002
xt
MGGA_X_KTBM_9
KTBM learned exchange - 9
- A2B: real = -2.07691278E-002
a2b
- A2T: real = 2.82538739E-002
a2t
- AB: real = -1.11352370E-001
ab
- AT: real = 2.95207656E-001
at
- B2B: real = 2.63916871E-001
b2b
- B2T: real = 2.19355886E-001
b2t
- BB: real = 2.21469423E-001
bb
- BT: real = 1.09318014E-001
bt
- CB: real = 8.85615976E-001
cb
- CT: real = 1.04232837E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 4.30266512E-002
xb
- XT: real = 3.81077130E-002
xt
MGGA_X_KTBM_GAP
KTBM learned exchange - GAP
- A2B: real = 7.94789364E-002
a2b
- A2T: real = -6.72327252E-003
a2t
- AB: real = -1.74592010E-001
ab
- AT: real = 4.35402079E-001
at
- B2B: real = 2.99445235E-001
b2b
- B2T: real = 1.28517524E-001
b2t
- BB: real = 1.59921573E-001
bb
- BT: real = 1.81093570E-001
bt
- CB: real = 9.72386657E-001
cb
- CT: real = 1.12214237E+000
ct
- SCALE: real = 1.00000000E+000
Scales this functional
- XB: real = 1.24027244E-002
xb
- XT: real = 1.11067441E-001
xt
MGGA_X_LAK
Lebeda-Aschebrock-Kummel meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_LTA
Local tau approximation
- SCALE: real = 1.00000000E+000
Scales this functional
- _LTAFRAC: real = 1.00000000E+000
Fraction of LTA density
MGGA_X_M06_L
Minnesota M06-L exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 3.98775600E-001
_a0 parameter
- _A1: real = 2.54821900E-001
_a1 parameter
- _A10: real = 3.42181400E+001
_a10 parameter
- _A11: real = -9.04976200E+000
_a11 parameter
- _A2: real = 3.92399400E-001
_a2 parameter
- _A3: real = -2.10365500E+000
_a3 parameter
- _A4: real = -6.30214700E+000
_a4 parameter
- _A5: real = 1.09761500E+001
_a5 parameter
- _A6: real = 3.09727300E+001
_a6 parameter
- _A7: real = -2.31848900E+001
_a7 parameter
- _A8: real = -5.67348000E+001
_a8 parameter
- _A9: real = 2.16036400E+001
_a9 parameter
- _D0: real = 6.01224400E-001
_d0 parameter
- _D1: real = 4.74882200E-003
_d1 parameter
- _D2: real = -8.63510800E-003
_d2 parameter
- _D3: real = -9.30806200E-006
_d3 parameter
- _D4: real = 4.48281100E-005
_d4 parameter
- _D5: real = 0.00000000E+000
_d5 parameter
MGGA_X_M11_L
Minnesota M11-L exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 8.12113100E-001
a0 parameter
- _A1: real = 1.73812400E+001
a1 parameter
- _A10: real = 0.00000000E+000
a10 parameter
- _A11: real = 0.00000000E+000
a11 parameter
- _A2: real = 1.15400700E+000
a2 parameter
- _A3: real = 6.86955600E+001
a3 parameter
- _A4: real = 1.01686400E+002
a4 parameter
- _A5: real = -5.88746700E+000
a5 parameter
- _A6: real = 4.51740900E+001
a6 parameter
- _A7: real = -2.77314900E+000
a7 parameter
- _A8: real = -2.61721100E+001
a8 parameter
- _A9: real = 0.00000000E+000
a9 parameter
- _B0: real = 1.87886900E-001
b0 parameter
- _B1: real = -1.65387700E+001
b1 parameter
- _B10: real = 0.00000000E+000
b10 parameter
- _B11: real = 0.00000000E+000
b11 parameter
- _B2: real = 6.75575300E-001
b2 parameter
- _B3: real = -7.56757200E+001
b3 parameter
- _B4: real = -1.04027200E+002
b4 parameter
- _B5: real = 1.83185300E+001
b5 parameter
- _B6: real = -5.57335200E+001
b6 parameter
- _B7: real = -3.52021000E+000
b7 parameter
- _B8: real = 3.72427600E+001
b8 parameter
- _B9: real = 0.00000000E+000
b9 parameter
- _C0: real = -4.38661500E-001
c0 parameter
- _C1: real = -1.21401600E+002
c1 parameter
- _C10: real = 0.00000000E+000
c10 parameter
- _C11: real = 0.00000000E+000
c11 parameter
- _C2: real = -1.39357300E+002
c2 parameter
- _C3: real = -2.04664900E+000
c3 parameter
- _C4: real = 2.80409800E+001
c4 parameter
- _C5: real = -1.31225800E+001
c5 parameter
- _C6: real = -6.36181900E+000
c6 parameter
- _C7: real = -8.05575800E-001
c7 parameter
- _C8: real = 3.73655100E+000
c8 parameter
- _C9: real = 0.00000000E+000
c9 parameter
- _D0: real = 1.43866200E+000
d0 parameter
- _D1: real = 1.20946500E+002
d1 parameter
- _D10: real = 0.00000000E+000
d10 parameter
- _D11: real = 0.00000000E+000
d11 parameter
- _D2: real = 1.32825200E+002
d2 parameter
- _D3: real = 1.29635500E+001
d3 parameter
- _D4: real = 5.85486600E+000
d4 parameter
- _D5: real = -3.37816200E+000
d5 parameter
- _D6: real = -4.42339300E+001
d6 parameter
- _D7: real = 6.84447500E+000
d7 parameter
- _D8: real = 1.94954100E+001
d8 parameter
- _D9: real = 0.00000000E+000
d9 parameter
- _OMEGA: real = 2.50000000E-001
range separation
MGGA_X_MBEEF
mBEEF exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MBEEFVDW
mBEEF-vdW exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MBR
modified Becke-Roussel by Patra et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.00000000E+001
beta
- _GAMMA: real = 1.00000000E+000
gamma
- _LAMBDA: real = 8.77000000E-001
lambda
MGGA_X_MBRXC_BG
Modified Becke-Roussel for band gaps - cuspless hole
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MBRXH_BG
Modified Becke-Roussel for band gaps - hydrogen hole
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MCML
MCML exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MGGAC
MGGAC exchange of Patra et al
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MK00
Exchange for accurate virtual orbital energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _PREFACTOR: real = 8.00000000E-001
Prefactor that multiplies functional
MGGA_X_MK00B
Exchange for accurate virtual orbital energies (v. B)
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MN12_L
Minnesota MN12-L exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC000: real = 6.73598100E-001
CC000
- _CC001: real = -2.27059800E+000
CC001
- _CC002: real = -2.61371200E+000
CC002
- _CC003: real = 3.99360900E+000
CC003
- _CC004: real = 4.63557500E+000
CC004
- _CC005: real = 1.25067600E+000
CC005
- _CC010: real = 8.44492000E-001
CC010
- _CC011: real = -1.30117300E+001
CC011
- _CC012: real = -1.77773000E+001
CC012
- _CC013: real = -4.62721100E+000
CC013
- _CC014: real = 5.97660500E+000
CC014
- _CC020: real = 1.14289700E+000
CC020
- _CC021: real = -2.04022600E+001
CC021
- _CC022: real = -2.38284300E+001
CC022
- _CC023: real = 7.11910900E+000
CC023
- _CC030: real = -2.33572600E+001
CC030
- _CC031: real = -1.62263300E+001
CC031
- _CC032: real = 1.48273200E+001
CC032
- _CC100: real = 1.44928500E+000
CC100
- _CC101: real = 1.02059800E+001
CC101
- _CC102: real = 4.40745000E+000
CC102
- _CC103: real = -2.00819300E+001
CC103
- _CC104: real = -1.25356100E+001
CC104
- _CC110: real = -5.43503100E+000
CC110
- _CC111: real = 1.65673600E+001
CC111
- _CC112: real = 2.00022900E+001
CC112
- _CC113: real = -2.51310500E+000
CC113
- _CC120: real = 9.65843600E+000
CC120
- _CC121: real = -3.82528100E+000
CC121
- _CC122: real = -2.50000000E+001
CC122
- _CC200: real = -2.07008000E+000
CC200
- _CC201: real = -9.95191300E+000
CC201
- _CC202: real = 8.73121100E-001
CC202
- _CC203: real = 2.21089100E+001
CC203
- _CC210: real = 8.82263300E+000
CC210
- _CC211: real = 2.49994900E+001
CC211
- _CC212: real = 2.50000000E+001
CC212
- _CC300: real = 6.85169300E-001
CC300
- _CC301: real = -7.40694800E-002
CC301
- _CC302: real = -6.78800000E-001
CC302
MGGA_X_MN15_L
Minnesota MN15-L exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC000: real = 6.70864162E-001
CC000
- _CC001: real = -8.22003903E-001
CC001
- _CC002: real = -1.02240705E+000
CC002
- _CC003: real = 1.68946099E+000
CC003
- _CC004: real = -5.62032000E-003
CC004
- _CC005: real = -1.10293849E-001
CC005
- _CC010: real = 9.72245178E-001
CC010
- _CC011: real = -6.69764199E+000
CC011
- _CC012: real = -4.32281450E+000
CC012
- _CC013: real = -6.78664138E+000
CC013
- _CC014: real = -5.68746146E+000
CC014
- _CC020: real = 9.41964382E+000
CC020
- _CC021: real = 1.18393941E+001
CC021
- _CC022: real = 5.08695131E+000
CC022
- _CC023: real = 4.30236995E+000
CC023
- _CC030: real = -8.07344065E+000
CC030
- _CC031: real = 2.42998898E+000
CC031
- _CC032: real = 1.10948570E+001
CC032
- _CC100: real = 1.24733391E+000
CC100
- _CC101: real = 3.70048529E+000
CC101
- _CC102: real = 8.67791614E-001
CC102
- _CC103: real = -5.91190518E-001
CC103
- _CC104: real = -2.95305435E-001
CC104
- _CC110: real = -5.82575915E+000
CC110
- _CC111: real = 2.53753220E+000
CC111
- _CC112: real = 3.14339093E+000
CC112
- _CC113: real = 2.93912633E+000
CC113
- _CC120: real = 5.99342114E-001
CC120
- _CC121: real = 2.24170274E+000
CC121
- _CC122: real = 2.03571384E+000
CC122
- _CC200: real = -1.52534404E+000
CC200
- _CC201: real = -2.32587569E+000
CC201
- _CC202: real = 1.14194066E+000
CC202
- _CC203: real = -1.56316503E+000
CC203
- _CC210: real = 7.88203287E+000
CC210
- _CC211: real = 1.19340068E+001
CC211
- _CC212: real = 9.85292830E+000
CC212
- _CC300: real = 5.84030245E-001
CC300
- _CC301: real = -7.20941131E-001
CC301
- _CC302: real = -2.83603708E+000
CC302
MGGA_X_MODTPSS
Modified Tao, Perdew, Staroverov & Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E-001
b
- _BLOC_A: real = 2.00000000E+000
BLOC_a
- _BLOC_B: real = 0.00000000E+000
BLOC_b
- _C: real = 1.38496000E+000
c
- _E: real = 1.37000000E+000
e
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.52000000E-001
Coefficient of the 2nd order expansion
MGGA_X_MS0
MS exchange of Sun, Xiao, and Ruzsinszky
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 2.87710000E-001
c parameter
- _KAPPA: real = 2.90000000E-001
kappa parameter
MGGA_X_MS1
MS1 exchange of Sun, et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 1.81500000E-001
c parameter
- _KAPPA: real = 4.04000000E-001
kappa parameter
MGGA_X_MS2
MS2 exchange of Sun, et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E+000
exponent b
- _C: real = 1.46010000E-001
c parameter
- _KAPPA: real = 5.04000000E-001
kappa parameter
MGGA_X_MS2B
MS2beta exchange of Furness and Sun
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MS2BS
MS2beta* exchange of Furness and Sun
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_MS2_REV
MS2 exchange of Sun, et al with revised value for c
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E+000
exponent b
- _C: real = 1.46070000E-001
c parameter
- _KAPPA: real = 5.04000000E-001
kappa parameter
MGGA_X_MSB86BL
MS-B86bl, a B86b-like meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 8.80916100E-002
c parameter
- _ETA: real = 0.00000000E+000
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_MSPBEL
MS-PBEl, a PBE-like meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 1.03619900E-001
c parameter
- _ETA: real = 0.00000000E+000
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_MSRPBEL
MS-RPBEl, a RPBE-like meta-GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 7.67086000E-002
c parameter
- _ETA: real = 0.00000000E+000
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_MTASK
modified TASK exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _ANU0: real = 9.24374000E-001
Coefficient 0 of the Chebyshev expansion for h_x^1
- _ANU1: real = -9.27684700E-002
Coefficient 1 of the Chebyshev expansion for h_x^1
- _ANU2: real = -1.71430000E-002
Coefficient 2 of the Chebyshev expansion for h_x^1
- _BNU0: real = -6.39572000E-001
Coefficient 0 of the Chebyshev expansion for fx(a)
- _BNU1: real = -2.08748800E+000
Coefficient 1 of the Chebyshev expansion for fx(a)
- _BNU2: real = -6.25000000E-001
Coefficient 2 of the Chebyshev expansion for fx(a)
- _BNU3: real = -1.62512000E-001
Coefficient 3 of the Chebyshev expansion for fx(a)
- _BNU4: real = 1.45720000E-002
Coefficient 4 of the Chebyshev expansion for fx(a)
- _C: real = 4.94790000E+000
Value of the constant in the exponent of g_x
- _D: real = 1.00000000E+001
Value of the exponent of g_x(s^2)^c
- _H0X: real = 1.29000000E+000
Value of h_x^0
MGGA_X_MVS
MVS exchange of Sun, Perdew, and Ruzsinszky
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 2.33000000E-002
b parameter
- _C1: real = 7.43800000E-001
c1 parameter
- _E1: real = -1.66650000E+000
e1 parameter
- _K0: real = 1.74000000E-001
k0 parameter
MGGA_X_MVSB
MVSbeta exchange by Furness and Sun
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 2.33000000E-002
b parameter
- _C1: real = 7.83930000E+000
c1 parameter
- _E1: real = -1.66650000E+000
e1 parameter
- _K0: real = 1.74000000E-001
k0 parameter
MGGA_X_MVSBS
MVSbeta* exchange by Furness and Sun
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 2.33000000E-002
b parameter
- _C1: real = 6.37830000E+000
c1 parameter
- _E1: real = -2.38000000E+000
e1 parameter
- _K0: real = 1.74000000E-001
k0 parameter
MGGA_X_PBE_GX
PBE-GX functional of Loos
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_PKZB
Perdew, Kurth, Zupan, and Blaha
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_R2SCAN
Re-regularized SCAN exchange by Furness et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 6.67000000E-001
c1 parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _DP2: real = 3.61000000E-001
dp2 parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_R2SCAN01
Re-regularized SCAN exchange by Furness et al with larger value for eta
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 6.67000000E-001
c1 parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _DP2: real = 3.61000000E-001
dp2 parameter
- _ETA: real = 1.00000000E-002
eta parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_R2SCANL
Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
a parameter
- _B: real = 2.58304000E-001
b parameter
- _C1: real = 6.67000000E-001
c1 parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _DP2: real = 3.61000000E-001
dp2 parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_R4SCAN
r\(^{4}\)SCAN, a functional that satisfies the same exact constraints that SCAN does
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 6.67000000E-001
c1 parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _DA4: real = 1.78000000E-001
da4 parameter
- _DP2: real = 3.61000000E-001
dp2 parameter
- _DP4: real = 8.02000000E-001
dp4 parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_REGTM
Regularized Tao and Mo exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_REGTPSS
Regularized TPSS
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_REVM06_L
Minnesota revM06-L exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.42322725E+000
_a0 parameter
- _A1: real = 4.71820438E-001
_a1 parameter
- _A10: real = 2.05394172E+000
_a10 parameter
- _A11: real = -3.65360310E-002
_a11 parameter
- _A2: real = -1.67555701E-001
_a2 parameter
- _A3: real = -2.50154262E-001
_a3 parameter
- _A4: real = 6.24875880E-002
_a4 parameter
- _A5: real = 7.33501240E-001
_a5 parameter
- _A6: real = -2.35973678E+000
_a6 parameter
- _A7: real = -1.43659437E+000
_a7 parameter
- _A8: real = 4.44643793E-001
_a8 parameter
- _A9: real = 1.52992505E+000
_a9 parameter
- _D0: real = -4.23227252E-001
_d0 parameter
- _D1: real = 0.00000000E+000
_d1 parameter
- _D2: real = 3.72423400E-003
_d2 parameter
- _D3: real = 0.00000000E+000
_d3 parameter
- _D4: real = 0.00000000E+000
_d4 parameter
- _D5: real = 0.00000000E+000
_d5 parameter
MGGA_X_REVSCAN
revised SCAN
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 6.07000000E-001
c1 parameter
- _C2: real = 7.00000000E-001
c2 parameter
- _D: real = 1.37000000E+000
d parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_REVSCANL
Deorbitalized revised SCAN (revSCAN-L) exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
pc07 a
- _B: real = 2.58304000E-001
pc07 b
- _C1: real = 6.07000000E-001
scan c1
- _C2: real = 7.00000000E-001
scan c2
- _D: real = 1.37000000E+000
scan d
- _K1: real = 6.50000000E-002
scan k1
MGGA_X_REVTM
revised Tao and Mo 2016 exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_REVTPSS
revised Tao, Perdew, Staroverov & Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E-001
b
- _BLOC_A: real = 3.00000000E+000
BLOC_a
- _BLOC_B: real = 0.00000000E+000
BLOC_b
- _C: real = 2.35203946E+000
c
- _E: real = 2.16769874E+000
e
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.40000000E-001
Coefficient of the 2nd order expansion
MGGA_X_RLDA
Reparametrized local-density approximation
- SCALE: real = 1.00000000E+000
Scales this functional
- _PREFACTOR: real = 1.00000000E+000
Prefactor that multiplies functional
MGGA_X_RMSB86BL
regularized MS-B86bl
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 8.80916100E-002
c parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_RMSPBEL
regularized MS-PBEl
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 1.03619900E-001
c parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_RMSRPBEL
regularized MS-RPBEl
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
exponent b
- _C: real = 7.67086000E-002
c parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _KAPPA: real = 8.04000000E-001
kappa parameter
MGGA_X_RPP09
Rasanen, Pittalis & Proetto 09
- C: real = 1.00000000E+000
This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+000
alpha = 0 for BJ06 and 1 for RPP
MGGA_X_RPPSCAN
r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
- SCALE: real = 1.00000000E+000
Scales this functional
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _ETA: real = 1.00000000E-003
eta parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_RSCAN
Regularized SCAN exchange by Bartok and Yates
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHAR: real = 1.00000000E-003
alphar parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _K1: real = 6.50000000E-002
k1 parameter
- _TAUR: real = 1.00000000E-004
taur parameter
MGGA_X_RTPSS
TPSS for surface adsorption
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E-001
b
- _C: real = 1.59096000E+000
c
- _E: real = 1.53700000E+000
e
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510000E-001
Coefficient of the 2nd order expansion
MGGA_X_SA_TPSS
TPSS with correct surface asymptotics
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_SCAN
SCAN exchange of Sun, Ruzsinszky, and Perdew
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 6.67000000E-001
c1 parameter
- _C2: real = 8.00000000E-001
c2 parameter
- _D: real = 1.24000000E+000
d parameter
- _K1: real = 6.50000000E-002
k1 parameter
MGGA_X_SCANL
Deorbitalized SCAN (SCAN-L) exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.78472000E+000
pc07 a
- _B: real = 2.58304000E-001
pc07 b
- _C1: real = 6.67000000E-001
scan c1
- _C2: real = 8.00000000E-001
scan c2
- _D: real = 1.24000000E+000
scan d
- _K1: real = 6.50000000E-002
scan k1
MGGA_X_TASK
TASK exchange of Aschebrock and Kuemmel
- SCALE: real = 1.00000000E+000
Scales this functional
- _ANU0: real = 9.38719000E-001
Coefficient 0 of the Chebyshev expansion for h_x^1
- _ANU1: real = -7.63710000E-002
Coefficient 1 of the Chebyshev expansion for h_x^1
- _ANU2: real = -1.50899000E-002
Coefficient 2 of the Chebyshev expansion for h_x^1
- _BNU0: real = -6.28591000E-001
Coefficient 0 of the Chebyshev expansion for fx(a)
- _BNU1: real = -2.10315000E+000
Coefficient 1 of the Chebyshev expansion for fx(a)
- _BNU2: real = -5.00000000E-001
Coefficient 2 of the Chebyshev expansion for fx(a)
- _BNU3: real = 1.03153000E-001
Coefficient 3 of the Chebyshev expansion for fx(a)
- _BNU4: real = 1.28591000E-001
Coefficient 4 of the Chebyshev expansion for fx(a)
- _C: real = 4.94790000E+000
Value of the constant in the exponent of g_x
- _D: real = 1.00000000E+001
Value of the exponent of g_x(s^2)^c
- _H0X: real = 1.17400000E+000
Value of h_x^0
MGGA_X_TAU_HCTH
tau-HCTH from Boese and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _CXL0: real = 1.10734000E+000
Local exchange, u^0 coefficient
- _CXL1: real = -1.05340000E+000
Local exchange, u^1 coefficient
- _CXL2: real = 6.34910000E+000
Local exchange, u^2 coefficient
- _CXL3: real = -2.55310000E+000
Local exchange, u^3 coefficient
- _CXNL0: real = 1.10000000E-003
Non-local exchange, u^0 coefficient
- _CXNL1: real = -3.04100000E-001
Non-local exchange, u^1 coefficient
- _CXNL2: real = 6.95430000E+000
Non-local exchange, u^2 coefficient
- _CXNL3: real = -7.23500000E-001
Non-local exchange, u^3 coefficient
MGGA_X_TB09
Tran & Blaha 09
- C: real = 1.00000000E+000
This parameter involves an average over the unit cell and must be calculated by the calling program.
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 0.00000000E+000
alpha = 0 for BJ06 and 1 for RPP
MGGA_X_TH
Tsuneda and Hirao
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_TLDA
LDA-type exchange with tau-dependent potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _LTAFRAC: real = 2.50000000E-001
Fraction of LTA density
MGGA_X_TM
Tao and Mo 2016 exchange
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_TPSS
Tao, Perdew, Staroverov & Scuseria
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 4.00000000E-001
b
- _BLOC_A: real = 2.00000000E+000
BLOC_a
- _BLOC_B: real = 0.00000000E+000
BLOC_b
- _C: real = 1.59096000E+000
c
- _E: real = 1.53700000E+000
e
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510000E-001
Coefficient of the 2nd order expansion
MGGA_X_VCML
Exchange part of VCML-rVV10 by Trepte and Voss
- SCALE: real = 1.00000000E+000
Scales this functional
MGGA_X_VT84
meta-GGA version of VT{8,4} GGA
- SCALE: real = 1.00000000E+000
Scales this functional
OPTX
Uses the OPTX functional
- A1: real = 1.05151000E+000
OPTX a1 coefficient
- A2: real = 1.43169000E+000
OPTX a2 coefficient
- GAMMA: real = 6.00000000E-003
OPTX gamma coefficient
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
P86C
Uses the P86C functional
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
PADE
Uses the PADE functional
PBE
Uses the PBE functional
- PARAMETRIZATION: enum = ORIG
Valid values:
ORIGoriginal PBEREVPBErevised PBE (revPBE)PBESOLPBE for solids and surfaces (PBEsol)
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.
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
PBE_HOLE_T_C_LR
PBE exchange hole model in trucanted coulomb potential
- CUTOFF_RADIUS: real = 5.29177209E-001 [angstrom]
Defines cutoff for lower integration boundary
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
PW92
Uses the PerdewWang correlation functional.
- PARAMETRIZATION: enum = ORIGINAL
Usage: PARAMETRIZATION DMC
Valid values:
ORIGINALDMCVMC
Which one of parametrizations should be used
- SCALE: real = 1.00000000E+000
Scaling of the energy functional
PZ81
Uses the PZ functional.
- PARAMETRIZATION: enum = ORIGINAL
Usage: PARAMETRIZATION DMC
Valid values:
ORIGINALDMCVMC
Which one of parametrizations should be used
- SCALE_C: real = 1.00000000E+000
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: real = 1.00000000E+000
scales the correlation part of the functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
VWN
Uses the VWN functional
- FUNCTIONAL_TYPE: enum = VWN5
Usage: FUNCTIONAL_TYPE VWN5
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
Which version of the VWN functional should be used
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
XALPHA
Uses the XALPHA (SLATER) functional.
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
- XA: real = 6.66666667E-001
Usage: XA 0.7
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: enum = BECKE88X
Usage: FUNCTIONAL PW86X
Valid values:
BECKE88XPW86XPW91XPBEXREV_PBEXOPTXEV93
Which one of the XGGA functionals should be used
XWPBE
Uses the short range PBE functional
- OMEGA: real = 1.00000000E+000
screening parameter
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
- SCALE_X0: real = 0.00000000E+000
scales the exchange part of the original hole PBE-functional