XC_FUNCTIONAL

References: ORTIZ1994, BECKE1988, Perdew1996, Zhang1998, LEE1988, Heyd2004, VOSKO1980, Goedecker1996, PERDEW1981, Tao2003, Wellendorff2012

The eXchange-Correlation functional to use. [Edit on GitHub]

SECTION_PARAMETERS: enum = NO_SHORTCUT

Lone keyword: NO_SHORTCUT

Usage: &xc_functional BLYP

Valid values:

  • B3LYP B3LYP

  • PBE0 PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)

  • BLYP BLYP

  • BP BP

  • PADE PADE

  • LDA Alias for PADE

  • PBE PBE (see note in section XC/XC_FUNCTIONAL/PBE)

  • TPSS TPSS (not available with LSD, use LIBXC version instead)

  • HCTH120 HCTH120

  • OLYP OLYP

  • BEEFVDW BEEFVDW

  • NO_SHORTCUT NO_SHORTCUT

  • NONE NONE

Mentions:Bandstructure from GW

Shortcut for the most common functional combinations. [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, KE_GGA, LDA_HOLE_T_C_LR, LDA_X, 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

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, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, 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

BN05, CAM_LDA0, LDA0

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, 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_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_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

CAM_S12G, CAM_S12H, N12_SX, S12H, SOGGA11_X

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, 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, 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, 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, MTASK, MVS, MVSB, MVSBS, PBE_GX, PKZB, R2SCAN, R2SCAN01, R2SCANL, R4SCAN, REGTM, REGTPSS, REVM06_L, REVSCAN, REVSCANL, REVTM, REVTPSS, RLDA, 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, 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, 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:

  • ORIG

  • B97GRIMME

  • B97_GRIMME

  • WB97X-V

  • B97-3C

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_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

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

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_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

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

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_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 = 1.05150000E+000

A, Constant s limit

_B: real = 1.91458000E-001

B in B s^2/(1 + C s^2)

_C: real = 2.54443000E-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:

  • 93

  • 120

  • 147

  • 407

  • HLE

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