XC_FUNCTIONAL

References: Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, Heyd2004, Vosko1980, Goedecker1996, Perdew1981, Tao2003, Wellendorff2012

The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling parameters and potential types have to be specified in the HF section except from a few predefined combinations (see SECTION_PARAMETERS below). CP2K does NOT set it up automatically not even for LibXC functionals. [Edit on GitHub]

SECTION_PARAMETERS: enum = NO_SHORTCUT

Lone keyword: NO_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

Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]

Note

Thanks to Libxc there are 600+ functionals available. For ease of browsing their documentation has been inlined into this page. Each of the functionals has a corresponding subsection that, if present, enables the functional.

Built-in Functionals

BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GV09, HCTH, HYB_LDA_X_ERF, KE_GGA, LDA_HOLE_T_C_LR, LYP, LYP_ADIABATIC, OPTX, P86C, PADE, PBE, PBE_HOLE_T_C_LR, PW92, PZ81, TF, TFW, TPSS, VWN, XALPHA, XGGA, XWPBE

Libxc LDA_X Functionals

LDA_X, 1D_EXPONENTIAL, 1D_SOFT, 2D, ERF, RAE, REL, SLOC, YUKAWA

Libxc LDA_C Functionals

1D_CSC, 1D_LOOS, 2D_AMGB, 2D_PRM, BR78, CHACHIYO, CHACHIYO_MOD, EPC17, EPC17_2, EPC18_1, EPC18_2, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_ERF, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA

Libxc LDA_XC Functionals

1D_EHWLRG_1, 1D_EHWLRG_2, 1D_EHWLRG_3, CORRKSDT, GDSMFB, KSDT, LP_A, LP_B, TETER93, TIH, ZLP

Libxc LDA_K Functionals

GDS08_WORKER, LP, LP96, TF, ZLP

Libxc HYB_LDA_XC Functionals

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, BKL1, BKL2, BPCCAC, C09X, CAP, CHACHIYO, DK87_R1, DK87_R2, EB88, ECMV92, EV93, FD_LB94, FD_REVLB94, FT97_A, FT97_B, G96, GAM, GG99, HCTH_A, HJS_B88, HJS_B88_V2, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HTBS, ITYH, ITYH_OPTX, ITYH_PBE, KGG99, KT1, LAG, LAMBDA_CH_N, LAMBDA_LO_N, LAMBDA_OC2_N, LB, LBM, LG93, LSPBE, LSRPBE, LV_RPW86, MB88, MPBE, MPW91, N12, NCAP, NCAPR, OL2, OPTB86B_VDW, OPTB88_VDW, OPTPBE_VDW, OPTX, PBE, PBEA, PBEFE, PBEINT, PBEK1_VDW, PBEPOW, PBETRANS, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JSJR, PBE_MOD, PBE_MOL, PBE_R, PBE_SOL, PBE_TCA, PW86, PW91, PW91_MOD, Q1D, Q2D, REVSSB_D, RGE2, RPBE, RPW86, S12G, SFAT, SFAT_PBE, SG4, SOGGA, SOGGA11, SSB, SSB_D, SSB_SW, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE

Libxc GGA_C Functionals

ACGGA, ACGGAP, AM05, APBE, BMK, CCDF, CHACHIYO, CS1, FT97, GAM, GAPC, GAPLOC, HCTH_A, HYB_TAU_HCTH, LM, LYP, LYPR, MGGAC, N12, N12_SX, OPTC, OP_B88, OP_G96, OP_PBE, OP_PW91, OP_XALPHA, P86, P86VWN, P86VWN_FT, P86_FT, PBE, PBEFE, PBEINT, PBELOC, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JRGX, PBE_MOL, PBE_SOL, PBE_VWN, PW91, Q2D, REGTPSS, REVTCA, RGE2, SCAN_E0, SG4, SOGGA11, SOGGA11_X, SPBE, TAU_HCTH, TCA, TM_LYP, TM_PBE, W94, WI, WI0, WL, XPBE, ZPBEINT, ZPBESOL, ZVPBEINT, ZVPBELOC, ZVPBESOL

Libxc GGA_XC Functionals

B97_3C, B97_D, B97_GGA1, BEEFVDW, EDF1, HCTH_120, HCTH_147, HCTH_407, HCTH_407P, HCTH_93, HCTH_P14, HCTH_P76, HLE16, KT1, KT2, KT3, MOHLYP, MOHLYP2, MPWLYP1W, NCAP, OBLYP_D, OPBE_D, OPWLYP_D, PBE1W, PBELYP1W, TH1, TH2, TH3, TH4, TH_FC, TH_FCFO, TH_FCO, TH_FL, VV10, XLYP

Libxc GGA_K Functionals

ABSP1, ABSP2, ABSP3, ABSP4, APBE, APBEINT, BALTIN, DK, ERNZERHOF, EXP4, FR_B88, FR_PW86, GDS08, GE2, GHDS10, GHDS10R, GOLDEN, GP85, GR, LC94, LGAP, LGAP_GE, LIEB, LKT, LLP, LUDENA, MEYER, OL1, OL2, PBE2, PBE3, PBE4, PEARSON, PERDEW, PG1, RATIONAL_P, REVAPBE, REVAPBEINT, TFVW, TFVW_OPT, THAKKAR, TKVLN, TW1, TW2, TW3, TW4, VJKS, VSK, VT84F, VW, YT65

Libxc HYB_GGA_X Functionals

CAM_S12G, CAM_S12H, N12_SX, PBE_ERF_GWS, 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, OPB3LYP, PBE0_13, PBE38, PBE50, PBEB0, PBEH, PBE_2X, PBE_MOL0, PBE_MOLB0, PBE_SOL0, QTP17, RCAM_B3LYP, RELPBE0, REVB3LYP, SB98_1A, SB98_1B, SB98_1C, SB98_2A, SB98_2B, SB98_2C, TUNED_CAM_B3LYP, WB97, WB97X, WB97X_D, WB97X_D3, WB97X_V, WC04, WHPBE0, WP04, X3LYP

Libxc MGGA_X Functionals

2D_JS17, 2D_PRHG07, 2D_PRHG07_PRP10, B00, BJ06, BLOC, BR89, BR89_1, BR89_EXPLICIT, BR89_EXPLICIT_1, EDMGGA, EEL, FT98, GDME_0, GDME_KOS, GDME_NV, GDME_VT, GVT4, GX, HLTA, JK, KTBM_0, KTBM_1, KTBM_10, KTBM_11, KTBM_12, KTBM_13, KTBM_14, KTBM_15, KTBM_16, KTBM_17, KTBM_18, KTBM_19, KTBM_2, KTBM_20, KTBM_21, KTBM_22, KTBM_23, KTBM_24, KTBM_3, KTBM_4, KTBM_5, KTBM_6, KTBM_7, KTBM_8, KTBM_9, KTBM_GAP, LAK, LTA, M06_L, M11_L, MBEEF, MBEEFVDW, MBR, MBRXC_BG, MBRXH_BG, MCML, MGGAC, MK00, MK00B, MN12_L, MN15_L, MODTPSS, MS0, MS1, MS2, MS2B, MS2BS, MS2_REV, MSB86BL, MSPBEL, MSRPBEL, MTASK, MVS, MVSB, MVSBS, PBE_GX, PKZB, R2SCAN, R2SCAN01, R2SCANL, R4SCAN, REGTM, REGTPSS, REVM06_L, REVSCAN, REVSCANL, REVTM, REVTPSS, RLDA, RMSB86BL, RMSPBEL, RMSRPBEL, RPP09, RPPSCAN, RSCAN, RTPSS, SA_TPSS, SCAN, SCANL, TASK, TAU_HCTH, TB09, TH, TLDA, TM, TPSS, VCML, VT84

Libxc MGGA_C Functionals

B88, B94, BC95, CC, CCALDA, CF22D, CS, DLDF, HLTAPW, KCIS, KCISK, M05, M05_2X, M06, M06_2X, M06_HF, M06_L, M06_SX, M08_HX, M08_SO, M11, M11_L, MN12_L, MN12_SX, MN15, MN15_L, PKZB, R2SCAN, R2SCAN01, R2SCANL, REVM06, REVM06_L, REVM11, REVSCAN, REVSCAN_VV10, REVTM, REVTPSS, RMGGAC, RPPSCAN, RREGTM, RSCAN, SCAN, SCANL, SCANL_RVV10, SCANL_VV10, SCAN_RVV10, SCAN_VV10, TM, TPSS, TPSSLOC, TPSS_GAUSSIAN, VSXC

Libxc MGGA_XC Functionals

B97M_V, CC06, HLE17, LP90, OTPSS_D, TPSSLYP1W, VCML_RVV10, ZLP

Libxc MGGA_K Functionals

CSK1, CSK4, CSK_LOC1, CSK_LOC4, GEA2, GEA4, L04, L06, PC07, PC07_OPT, PGSL025, RDA

Libxc HYB_MGGA_X Functionals

BMK, CF22D, DLDF, JS18, M05, M05_2X, M06, M06_2X, M06_HF, M06_SX, M08_HX, M08_SO, M11, MN12_SX, MN15, MS2H, MVSH, PJS18, REVM06, REVM11, REVSCAN0, SCAN0, TAU_HCTH

Libxc HYB_MGGA_XC Functionals

B0KCIS, B86B95, B88B95, B94_HYB, B98, BB1K, BR3P86, EDMGGAH, GAS22, LC_TMLYP, MPW1B95, MPW1KCIS, MPWB1K, MPWKCIS1K, PBE1KCIS, PW6B95, PW86B95, PWB6K, R2SCAN0, R2SCAN50, R2SCANH, REVTPSSH, TPSS0, TPSS1KCIS, TPSSH, WB97M_V, X1B95, XB1K

BECKE88

Uses the Becke 88 exchange functional

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE88_LR

Uses the Becke 88 longrange exchange functional

OMEGA: real = 1.00000000E+000

Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE88_LR_ADIABATIC

Uses the Becke 88 longrange exchange functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000

Defines the parameter of the adiabatic curve

OMEGA: real = 1.00000000E+000

Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE97

Uses the Becke 97 exchange correlation functional

PARAMETRIZATION: enum = ORIG

Valid values:

  • 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_ERF_GWS

Short ranged PBE correlation (erfc)

SCALE: real = 1.00000000E+000

Scales this functional

_A_C: real = 2.78000000E+000

exponent in beta expansion

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in PBE

_OMEGA: real = 5.00000000E-001

range-separation screening parameter (AKA mu)

GGA_C_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameters from Gaussian

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67263212E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_JRGX

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 3.75263643E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.38400000E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 4.60000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_VWN

Perdew, Burke & Ernzerhof based on VWN correlation

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_REGTPSS

regularized TPSS correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_REVTCA

Tognetti, Cortona, Adamo (revised)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 5.30000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_SCAN_E0

GGA component of SCAN

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = -4.62334000E+000

a1

_A2: real = 8.00410000E+000

a2

_A3: real = -1.30226000E+002

a3

_A4: real = 3.82685000E+001

a4

_A5: real = 6.95599000E+001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = 3.62334000E+000

b1

_B2: real = 9.36393000E+000

b2

_B3: real = 3.45114000E+001

b3

_B4: real = -1.85684000E+001

b4

_B5: real = -1.65190000E-001

b5

GGA_C_SOGGA11_X

To be used with HYB_GGA_X_SOGGA11_X

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = 7.82439000E+001

a1

_A2: real = 2.57211000E+001

a2

_A3: real = -1.38830000E+001

a3

_A4: real = -9.87375000E+000

a4

_A5: real = -1.41357000E+001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = -7.92439000E+001

b1

_B2: real = 1.63725000E+001

b2

_B3: real = 2.08129000E+000

b3

_B4: real = 7.50769000E+000

b4

_B5: real = -1.01861000E+001

b5

GGA_C_SPBE

PBE correlation to be used with the SSB exchange

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 0.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_TAU_HCTH

correlation part of tau-hcth

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.52620000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.36380000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.40800000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -3.37550000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.13850000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -9.08600000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = -5.49000000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = 1.74800000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

GGA_C_TCA

Tognetti, Cortona, Adamo

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_TM_LYP

Takkar and McCarthy reparametrization, also known as reLYP

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 3.93000000E-002

Parameter a of LYP

_B: real = 2.10000000E-001

Parameter b of LYP

_C: real = 4.10000000E-001

Parameter c of LYP

_D: real = 1.50000000E-001

Parameter d of LYP

GGA_C_TM_PBE

Thakkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = -5.27280000E-002

beta constant

_GAMMA: real = -1.56000000E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_W94

Wilson 94 (Eq. 25)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_WI

Wilson & Ivanov

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -6.52000000E-003

a parameter

_B: real = 7.00000000E-004

b parameter

_C: real = 2.10000000E-001

c parameter

_D: real = 2.00000000E-003

d parameter

_K: real = 1.00000000E-003

k parameter

GGA_C_WI0

Wilson & Ivanov initial version

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -4.40000000E-001

a parameter

_B: real = 3.24070000E-003

b parameter

_C: real = 7.80000000E+000

c parameter

_D: real = 7.30000000E-003

d parameter

_K: real = 3.11000000E-004

k parameter

GGA_C_WL

Wilson & Levy

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.98090000E-002

beta constant

_GAMMA: real = 2.04335577E-002

(1 - ln(2))/Pi^2 in the PBE

GGA_C_ZPBEINT

spin-dependent gradient correction to PBEint

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZPBESOL

spin-dependent gradient correction to PBEsol

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBEINT

another spin-dependent correction to PBEint

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBELOC

PBEloc variation with enhanced compatibility with exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBESOL

another spin-dependent correction to PBEsol

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP1

gamma-TFvW form by Acharya et al [\(g = 1 - 1.412/N^{1/3}\)]

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP2

gamma-TFvW form by Acharya et al [\(g = 1 - 1.332/N^{1/3}\)]

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP3

gamma-TFvW form by Acharya et al [\(g = 1 - 1.513/N^{0.35}]\)

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP4

gamma-TFvW form by Acharya et al [\(g = l = 1/(1 + 1.332/N^{1/3})\)]

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_APBEINT

interpolated version of APBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_BALTIN

TF-lambda-vW form by Baltin (l = 5/9)

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 5.55555556E-001

Lambda

GGA_K_DK

DePristo and Kress

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 2.89491527E-003

coefficient for x^2 in numerator

_A2: real = 1.32613122E-004

coefficient for x^4 in numerator

_A3: real = -5.54039864E-007

coefficient for x^6 in numerator

_A4: real = 2.29777723E-009

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = -1.52363962E-004

coefficient for x^2 in denominator

_B2: real = 9.28407210E-005

coefficient for x^4 in denominator

_B3: real = 8.39862070E-008

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_ERNZERHOF

Ernzerhof

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.35000000E+002

constant term in numerator

_A1: real = 4.60748620E-001

coefficient for x^2 in numerator

_A2: real = 1.35388578E-003

coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.35000000E+002

constant term in denominator

_B1: real = 4.93659235E-002

coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_EXP4

Intermediate form between PBE3 and PBE4

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_FR_B88

Fuentealba & Reyes (B88 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_FR_PW86

Fuentealba & Reyes (PW86 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GDS08

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GE2

Second-order gradient expansion of the kinetic energy density

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.11111111E-001

Lambda

GGA_K_GHDS10

As GDS08 but for an electron gas with spin

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GHDS10R

Reparametrized GHDS10

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GOLDEN

TF-lambda-vW form by Golden (l = 13/45)

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 2.88888889E-001

Lambda

GGA_K_GP85

gamma-TFvW form by Ghosh and Parr

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GR

gamma-TFvW form by Gazquez and Robles

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_LC94

Lembarki & Chermette

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 9.39070000E-002

a parameter

_ALPHA: real = 1.00000000E+002

alpha parameter

_B: real = 7.63200000E+001

b parameter

_C: real = 2.66080000E-001

c parameter

_D: real = -8.09615000E-002

d parameter

_EXPO: real = 4.00000000E+000

exponent

_F: real = 5.77670000E-005

f parameter

GGA_K_LGAP

LGAP by Constantin et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.00000000E-001

kappa parameter

_MU1: real = 1.63750000E-002

mu1 parameter

_MU2: real = 2.31734070E-001

mu2 parameter

_MU3: real = 3.65365165E-002

mu3 parameter

GGA_K_LGAP_GE

LGAP-GE by Constantin et al

SCALE: real = 1.00000000E+000

Scales this functional

_MU1: real = 1.31000000E-002

mu1 parameter

_MU2: real = 1.85280000E-001

mu2 parameter

_MU3: real = 2.62000000E-002

mu3 parameter

GGA_K_LIEB

TF-lambda-vW form by Lieb (l = 0.185909191)

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.85909191E-001

Lambda

GGA_K_LKT

Luo-Karasiev-Trickey GGA kinetic

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.30000000E+000

a

GGA_K_LLP

Lee, Lee & Parr

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_LUDENA

gamma-TFvW form by Ludena

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_MEYER

Meyer, Wang, and Young

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_OL1

Ou-Yang and Levy v.1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_OL2

Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_PBE2

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 2.94200000E-001

a

_C1: real = 2.03090000E+000

c1

_C2: real = 0.00000000E+000

c2

_C3: real = 0.00000000E+000

c3

GGA_K_PBE3

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.13550000E+000

a

_C1: real = -3.74250000E+000

c1

_C2: real = 5.02580000E+001

c2

_C3: real = 0.00000000E+000

c3

GGA_K_PBE4

Four parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.71070000E+000

a

_C1: real = -7.23330000E+000

c1

_C2: real = 6.16450000E+001

c2

_C3: real = -9.36830000E+001

c3

GGA_K_PEARSON

Pearson 1992

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_PERDEW

Perdew

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 1.45458339E+000

coefficient for x^2 in numerator

_A2: real = 4.43216173E-003

coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = 1.45153587E+000

coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_PG1

PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala

SCALE: real = 1.00000000E+000

Scales this functional

_MU: real = 1.00000000E+000

Prefactor in exponent

GGA_K_RATIONAL_P

RATIONAL\(^{p}\) by Lehtomaki and Lopez-Acevedo (by default \(p=3/2\), \(C_{2}=0.7687\))

SCALE: real = 1.00000000E+000

Scales this functional

_C2: real = 7.68700000E-001

Coefficient for s^2

_P: real = 1.50000000E+000

Exponent

GGA_K_REVAPBE

revised APBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_REVAPBEINT

interpolated version of revAPBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TFVW

Thomas-Fermi plus von Weiszaecker correction

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.00000000E+000

Lambda

GGA_K_TFVW_OPT

empirically optimized gamma-TFvW form

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 6.97000000E-001

Gamma

_LAMBDA: real = 5.99000000E-001

Lambda

GGA_K_THAKKAR

Thakkar 1992

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TKVLN

Trickey, Karasiev, and Vela

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW1

Tran and Wesolowski set 1 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW2

Tran and Wesolowski set 2 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW3

Tran and Wesolowski set 3 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW4

Tran and Wesolowski set 4 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_VJKS

Vitos, Johansson, Kollar, and Skriver

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 1.47176273E-002

coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

coefficient for x^4 in numerator

_A3: real = -1.92041595E-007

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = 1.07140509E-002

coefficient for x^2 in denominator

_B2: real = 1.16704954E-005

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_VSK

Vitos, Skriver, and Kollar

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 2.89491527E-003

coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

coefficient for x^4 in numerator

_A3: real = 1.00849663E-007

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = -1.52363962E-004

coefficient for x^2 in denominator

_B2: real = 3.67722064E-006

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_VT84F

VT84F by Karasiev et al

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.29650000E+000

alpha parameter

_MU: real = 2.77800000E+000

mu parameter

GGA_K_VW

von Weiszaecker correction to Thomas-Fermi

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 0.00000000E+000

Gamma

_LAMBDA: real = 1.00000000E+000

Lambda

GGA_K_YT65

TF-lambda-vW form by Yonei and Tomishima (l = 1/5)

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 2.00000000E-001

Lambda

GGA_XC_B97_3C

Becke 97-3c by Grimme et. al.

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.35047000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 5.53210300E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.53015750E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.43788000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.44442000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.63743600E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.07661600E+000

u^0 coefficient for exchange

_CX1: real = -4.69912000E-001

u^1 coefficient for exchange

_CX2: real = 3.32244200E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_B97_D

Becke 97-D

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.90410000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.30270000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49712000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.23400000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.56208000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.94293000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08662000E+000

u^0 coefficient for exchange

_CX1: real = -5.21270000E-001

u^1 coefficient for exchange

_CX2: real = 3.25429000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_B97_GGA1

Becke 97 GGA-1

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.96100000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 5.70600000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49820000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.88300000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -2.11700000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.32350000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.10680000E+000

u^0 coefficient for exchange

_CX1: real = -8.76500000E-001

u^1 coefficient for exchange

_CX2: real = 4.26390000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_BEEFVDW

BEEF-vdW exchange-correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_EDF1

EDF1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_HCTH_120

HCTH/120

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.14730000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.92982000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -2.47073000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.31098000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -1.13234000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.89508000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -2.60699000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = 4.32917000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = -1.99247000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 2.48531000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.09163000E+000

u^0 coefficient for exchange

_CX1: real = -7.47215000E-001

u^1 coefficient for exchange

_CX2: real = 5.07833000E+000

u^2 coefficient for exchange

_CX3: real = -4.10746000E+000

u^3 coefficient for exchange

_CX4: real = 1.17173000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_147

HCTH/147

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.42352000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 7.01464000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -2.83822000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 3.50329000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.04284000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62576000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 1.71436000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.30636000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 1.05747000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 8.85429000E-001

u^4 coefficient for same-spin correlation

_CX0: real = 1.09025000E+000

u^0 coefficient for exchange

_CX1: real = -7.99194000E-001

u^1 coefficient for exchange

_CX2: real = 5.57212000E+000

u^2 coefficient for exchange

_CX3: real = -5.86760000E+000

u^3 coefficient for exchange

_CX4: real = 3.04544000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_407

HCTH/407

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.89076000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 4.42374000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.92218000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 4.25721000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -4.20052000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.18777000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -2.40292000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 5.61741000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -9.17923000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 6.24798000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08184000E+000

u^0 coefficient for exchange

_CX1: real = -5.18339000E-001

u^1 coefficient for exchange

_CX2: real = 3.42562000E+000

u^2 coefficient for exchange

_CX3: real = -2.62901000E+000

u^3 coefficient for exchange

_CX4: real = 2.28855000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_407P

HCTH/407+

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.36040000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.02700000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.00750000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.06110000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.94180000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.03020000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.04790000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 4.98070000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -1.28900000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 9.64460000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08018000E+000

u^0 coefficient for exchange

_CX1: real = -4.11700000E-001

u^1 coefficient for exchange

_CX2: real = 2.43680000E+000

u^2 coefficient for exchange

_CX3: real = 1.38900000E+000

u^3 coefficient for exchange

_CX4: real = -1.35290000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_93

HCTH/93

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.29974000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.35287000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.15430000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 8.08564000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = -4.47857000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22601000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -3.38622000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.25170000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = -8.02496000E-001

u^3 coefficient for same-spin correlation

_CSS4: real = 1.55396000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.09320000E+000

u^0 coefficient for exchange

_CX1: real = -7.44056000E-001

u^1 coefficient for exchange

_CX2: real = 5.59920000E+000

u^2 coefficient for exchange

_CX3: real = -6.78549000E+000

u^3 coefficient for exchange

_CX4: real = 4.49357000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_P14

HCTH p=1/4

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 8.21827000E-002

u^0 coefficient for opposite-spin correlation

_COS1: real = 4.56466000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35529000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.33820000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -3.17493000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.82414000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = 3.18843000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.78512000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 2.39795000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = -8.76909000E-001

u^4 coefficient for same-spin correlation

_CX0: real = 1.03161000E+000

u^0 coefficient for exchange

_CX1: real = -3.60781000E-001

u^1 coefficient for exchange

_CX2: real = 3.51994000E+000

u^2 coefficient for exchange

_CX3: real = -4.95944000E+000

u^3 coefficient for exchange

_CX4: real = 2.41165000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_P76

HCTH p=7/6

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.92949000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = -5.73335000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 5.08757000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -1.35475000E+002

u^3 coefficient for opposite-spin correlation

_COS4: real = 1.01268000E+002

u^4 coefficient for opposite-spin correlation

_CSS0: real = -3.92143000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -1.10098000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -9.14050000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = -8.59723000E-001

u^3 coefficient for same-spin correlation

_CSS4: real = 2.07184000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.16525000E+000

u^0 coefficient for exchange

_CX1: real = -5.83033000E-001

u^1 coefficient for exchange

_CX2: real = 2.51769000E+000

u^2 coefficient for exchange

_CX3: real = 3.81278000E+000

u^3 coefficient for exchange

_CX4: real = -5.45906000E+000

u^4 coefficient for exchange

GGA_XC_HLE16

high local exchange 2016

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 2.94538000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 2.21187000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -9.61090000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.12860500E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.10026000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.93885000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.20146000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.80870500E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -4.58961500E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 3.12399000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.35230000E+000

u^0 coefficient for exchange

_CX1: real = -6.47923750E-001

u^1 coefficient for exchange

_CX2: real = 4.28202500E+000

u^2 coefficient for exchange

_CX3: real = -3.28626250E+000

u^3 coefficient for exchange

_CX4: real = 2.86068750E+000

u^4 coefficient for exchange

GGA_XC_KT1

Keal and Tozer, version 1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_KT2

Keal and Tozer, version 2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_KT3

Keal and Tozer, version 3

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MOHLYP

Functional for organometallic chemistry

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MOHLYP2

Functional for barrier heights

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MPWLYP1W

mPWLYP1w

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_NCAP

NCAP exchange + P86 correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OBLYP_D

oBLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OPBE_D

oPBE-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OPWLYP_D

oPWLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_PBE1W

PBE1W

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_PBELYP1W

PBELYP1W

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH1

Tozer and Handy v. 1

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -7.28255000E-001

w[0]

_W_10: real = 4.61795000E-002

w[10]

_W_11: real = -7.57191000E-003

w[11]

_W_12: real = -2.42717000E-003

w[12]

_W_13: real = 4.28140000E-002

w[13]

_W_14: real = -7.44891000E-002

w[14]

_W_15: real = 3.86577000E-002

w[15]

_W_16: real = -3.52519000E-001

w[16]

_W_17: real = 2.19805000E+000

w[17]

_W_18: real = -3.72927000E+000

w[18]

_W_19: real = 1.94441000E+000

w[19]

_W_1: real = 3.31699000E-001

w[1]

_W_20: real = 1.28877000E-001

w[20]

_W_2: real = -1.02946000E+000

w[2]

_W_3: real = 2.35703000E-001

w[3]

_W_4: real = -8.76221000E-002

w[4]

_W_5: real = 1.40854000E-001

w[5]

_W_6: real = 3.36982000E-002

w[6]

_W_7: real = -3.53615000E-002

w[7]

_W_8: real = 4.97930000E-003

w[8]

_W_9: real = -6.45900000E-002

w[9]

GGA_XC_TH2

Tozer and Handy v. 2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH3

Tozer and Handy v. 3

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH4

Tozer and Handy v. 4

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH_FC

Tozer and Handy v. FC

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -8.64448000E-001

w[0]

_W_10: real = 5.56080000E-002

w[10]

_W_11: real = -9.36227000E-003

w[11]

_W_12: real = 0.00000000E+000

w[12]

_W_13: real = 0.00000000E+000

w[13]

_W_14: real = 0.00000000E+000

w[14]

_W_15: real = 0.00000000E+000

w[15]

_W_16: real = 0.00000000E+000

w[16]

_W_17: real = 0.00000000E+000

w[17]

_W_18: real = 0.00000000E+000

w[18]

_W_19: real = 0.00000000E+000

w[19]

_W_1: real = 5.65130000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.27306000E+000

w[2]

_W_3: real = 3.09681000E-001

w[3]

_W_4: real = -2.87658000E-001

w[4]

_W_5: real = 5.88767000E-001

w[5]

_W_6: real = -2.52700000E-001

w[6]

_W_7: real = 2.23563000E-002

w[7]

_W_8: real = 1.40131000E-002

w[8]

_W_9: real = -8.26608000E-002

w[9]

GGA_XC_TH_FCFO

Tozer and Handy v. FCFO

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -8.64448000E-001

w[0]

_W_10: real = 5.56080000E-002

w[10]

_W_11: real = -9.36227000E-003

w[11]

_W_12: real = -6.77146000E-003

w[12]

_W_13: real = 5.15199000E-002

w[13]

_W_14: real = -8.74213000E-002

w[14]

_W_15: real = 4.23827000E-002

w[15]

_W_16: real = 4.31940000E-001

w[16]

_W_17: real = -6.91153000E-001

w[17]

_W_18: real = -6.37866000E-001

w[18]

_W_19: real = 1.07565000E+000

w[19]

_W_1: real = 5.65130000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.27306000E+000

w[2]

_W_3: real = 3.09681000E-001

w[3]

_W_4: real = -2.87658000E-001

w[4]

_W_5: real = 5.88767000E-001

w[5]

_W_6: real = -2.52700000E-001

w[6]

_W_7: real = 2.23563000E-002

w[7]

_W_8: real = 1.40131000E-002

w[8]

_W_9: real = -8.26608000E-002

w[9]

GGA_XC_TH_FCO

Tozer and Handy v. FCO

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -9.62998000E-001

w[0]

_W_10: real = 3.83072000E-002

w[10]

_W_11: real = -5.26905000E-003

w[11]

_W_12: real = -3.81514000E-003

w[12]

_W_13: real = 3.21541000E-002

w[13]

_W_14: real = -5.68280000E-002

w[14]

_W_15: real = 2.88585000E-002

w[15]

_W_16: real = 3.68326000E-001

w[16]

_W_17: real = -3.28799000E-001

w[17]

_W_18: real = -1.22595000E+000

w[18]

_W_19: real = 1.36412000E+000

w[19]

_W_1: real = 8.60233000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.54092000E+000

w[2]

_W_3: real = 3.81602000E-001

w[3]

_W_4: real = -2.10208000E-001

w[4]

_W_5: real = 3.91496000E-001

w[5]

_W_6: real = -1.07660000E-001

w[6]

_W_7: real = -1.05324000E-002

w[7]

_W_8: real = 8.37384000E-003

w[8]

_W_9: real = -6.17859000E-002

w[9]

GGA_XC_TH_FL

Tozer and Handy v. FL

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -1.06141000E+000

w[0]

_W_10: real = 0.00000000E+000

w[10]

_W_11: real = 0.00000000E+000

w[11]

_W_12: real = 0.00000000E+000

w[12]

_W_13: real = 0.00000000E+000

w[13]

_W_14: real = 0.00000000E+000

w[14]

_W_15: real = 0.00000000E+000

w[15]

_W_16: real = 0.00000000E+000

w[16]

_W_17: real = 0.00000000E+000

w[17]

_W_18: real = 0.00000000E+000

w[18]

_W_19: real = 0.00000000E+000

w[19]

_W_1: real = 8.98203000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.34439000E+000

w[2]

_W_3: real = 3.02369000E-001

w[3]

_W_4: real = 0.00000000E+000

w[4]

_W_5: real = 0.00000000E+000

w[5]

_W_6: real = 0.00000000E+000

w[6]

_W_7: real = 0.00000000E+000

w[7]

_W_8: real = 0.00000000E+000

w[8]

_W_9: real = 0.00000000E+000

w[9]

GGA_XC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 5.90000000E+000

VV10 b parameter

_C: real = 9.30000000E-003

VV10 C parameter

GGA_XC_XLYP

XLYP

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B86

Becke 86 in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B86_MGC

Becke 86 with modified gradient correction for 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B88

Becke 88 in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_PBE

Perdew, Burke & Ernzerhof in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_AIRY

Constantin et al based on the Airy gas

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 4.11060000E-002

a1 parameter

_A10: real = 3.47380400E+000

a10 parameter

_A2: real = 2.62671200E+000

a2 parameter

_A3: real = 9.20700000E-002

a3 parameter

_A4: real = 6.57946000E-001

a4 parameter

_A5: real = 1.33983631E+002

a5 parameter

_A6: real = 3.21706300E+000

a6 parameter

_A7: real = 1.36707378E+002

a7 parameter

_A8: real = 3.22347600E+000

a8 parameter

_A9: real = 2.67548400E+000

a9 parameter

GGA_X_AK13

Armiento & Kuemmel 2013

SCALE: real = 1.00000000E+000

Scales this functional

_B1: real = 1.74959016E+000

B1

_B2: real = -1.62613337E+000

B2

GGA_X_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 2.80400000E+000

alpha

_C: real = 7.16800000E-001

c

GGA_X_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.60000000E-001

Coefficient of the 2nd order expansion

GGA_X_B86

Becke 86

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.86878069E-003

Small x limit

_GAMMA: real = 4.00000000E-003

Parameter in the denominator

_OMEGA: real = 1.00000000E+000

Exponent of denominator

GGA_X_B86_MGC

Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.02997989E-003

Small x limit

_GAMMA: real = 7.00000000E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_B86_R

Revised Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.03151949E-003

Small x limit

_GAMMA: real = 2.85566417E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_B88

Becke 88

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.20000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88M

Becke 88 reoptimized to be used with tau1

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.50000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88_6311G

Becke 88 reoptimized with the 6-311G** basis set

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.10000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_BAYESIAN

Bayesian best fit for the enhancement factor

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_BCGP

Burke, Cancio, Gould, and Pittalis

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.49000000E-001

Coefficient of the 2nd order expansion

GGA_X_BEEFVDW

BEEF-vdW exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_BKL1

Type-I band gap functional by Bhattacharjee, Koshi and Lee

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E-002

alpha

_BETA: real = 2.50000000E+000

beta

_GAMMA: real = 9.80000000E-001

gamma

_KAPPA: real = 8.04000000E-001

kappa

_MU1: real = 2.73028573E-001

mu1 = mu / kappa

GGA_X_BKL2

Type-II band gap functional by Bhattacharjee, Koshi and Lee

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E-002

alpha

_BETA: real = 5.00000000E-001

beta

_GAMMA: real = 9.60000000E-001

gamma

_KAPPA: real = 8.04000000E-001

kappa

_MU1: real = 2.73028573E-001

mu1 = mu / kappa

GGA_X_BPCCAC

BPCCAC (GRAC for the energy)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_C09X

C09x to be used with the VdW of Rutgers-Chalmers

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_CAP

Correct Asymptotic Potential

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHAOAX: real = -2.19514973E-001

alphaoAx

_C: real = 5.24053395E-002

c

GGA_X_CHACHIYO

Chachiyo exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_DK87_R1

dePristo & Kress 87 version R1

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 8.61504000E-001

a1 parameter

_ALPHA: real = 1.00000000E+000

alpha parameter

_B1: real = 4.42860000E-002

b1 parameter

GGA_X_DK87_R2

dePristo & Kress 87 version R2

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 8.61213000E-001

a1 parameter

_ALPHA: real = 9.80000000E-001

alpha parameter

_B1: real = 4.20760000E-002

b1 parameter

GGA_X_EB88

Non-empirical (excogitated) B88 functional of Becke and Elliott

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.96850263E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_ECMV92

Engel, Chevary, Macdonald and Vosko

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 2.78428000E+001

a1

_A2: real = 1.17683000E+001

a2

_A3: real = 0.00000000E+000

a3

_B1: real = 2.75026000E+001

b1

_B2: real = 5.77280000E+000

b2

_B3: real = 0.00000000E+000

b3

GGA_X_EV93

Engel and Vosko

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 1.64712700E+000

a1

_A2: real = 9.80118000E-001

a2

_A3: real = 1.73990000E-002

a3

_B1: real = 1.52367100E+000

b1

_B2: real = 3.67229000E-001

b2

_B3: real = 1.12820000E-002

b3

GGA_X_FD_LB94

Functional derivative recovered from the stray LB94 potential

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.00000000E-002

beta parameter

GGA_X_FD_REVLB94

Revised FD_LB94

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.00000000E-003

beta parameter

GGA_X_FT97_A

Filatov & Thiel 97 (version A)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA0: real = 2.93000000E-003

beta0

_BETA1: real = 0.00000000E+000

beta1

_BETA2: real = 0.00000000E+000

beta2

GGA_X_FT97_B

Filatov & Thiel 97 (version B)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA0: real = 2.91364400E-003

beta0

_BETA1: real = 9.47416900E-004

beta1

_BETA2: real = 6.25574632E+006

beta2

GGA_X_G96

Gill 96

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_GAM

Minnesota GAM exhange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC00: real = 1.32730000E+000

_CC00

_CC01: real = 8.86102000E-001

_CC01

_CC02: real = -5.73833000E+000

_CC02

_CC03: real = 8.60197000E+000

_CC03

_CC10: real = -7.86018000E-001

_CC10

_CC11: real = -4.78787000E+000

_CC11

_CC12: real = 3.90989000E+000

_CC12

_CC13: real = -2.11611000E+000

_CC13

_CC20: real = 8.02575000E-001

_CC20

_CC21: real = 1.44363000E+001

_CC21

_CC22: real = 8.42735000E+000

_CC22

_CC23: real = -6.21552000E+000

_CC23

_CC30: real = -1.42331000E-001

_CC30

_CC31: real = -1.34598000E+001

_CC31

_CC32: real = 1.52355000E+000

_CC32

_CC33: real = -1.00530000E+001

_CC33

GGA_X_GG99

Gilbert and Gill 1999

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.20000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_C0: real = 1.09878000E+000

LDA coefficient

_C1: real = -2.51173000E+000

B88 coefficient

_C2: real = 1.56233000E-002

dB88/dbeta coefficient

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_HJS_B88

HJS screened exchange B88 version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 9.68615000E-003

a0

_A1: real = -2.42498000E-002

a1

_A2: real = 2.59009000E-002

a2

_A3: real = -1.36606000E-002

a3

_A4: real = 3.09606000E-003

a4

_A5: real = -7.32583000E-005

a5

_B0: real = -2.50356000E+000

b0

_B1: real = 2.79656000E+000

b1

_B2: real = -1.79401000E+000

b2

_B3: real = 7.14888000E-001

b3

_B4: real = -1.65924000E-001

b4

_B5: real = 1.18379000E-002

b5

_B6: real = 3.78060000E-003

b6

_B7: real = -1.57905000E-004

b7

_B8: real = 1.45323000E-006

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_B88_V2

HJS screened exchange B88 corrected version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.53933000E-002

a0

_A1: real = -6.73075000E-002

a1

_A2: real = 8.91476000E-002

a2

_A3: real = -4.54168000E-002

a3

_A4: real = -7.65813000E-003

a4

_A5: real = 1.42506000E-002

a5

_B0: real = -2.65060000E+000

b0

_B1: real = 3.91108000E+000

b1

_B2: real = -3.31509000E+000

b2

_B3: real = 1.54485000E+000

b3

_B4: real = -1.98386000E-001

b4

_B5: real = -1.36112000E-001

b5

_B6: real = 6.47862000E-002

b6

_B7: real = 1.59586000E-002

b7

_B8: real = -2.45066000E-004

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_B97X

HJS screened exchange B97x version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.73550000E-003

a0

_A1: real = 4.32970000E-002

a1

_A2: real = -6.69379000E-002

a2

_A3: real = 6.99060000E-002

a3

_A4: real = -4.74635000E-002

a4

_A5: real = 1.53092000E-002

a5

_B0: real = 1.58279000E+001

b0

_B1: real = -2.68145000E+001

b1

_B2: real = 1.78127000E+001

b2

_B3: real = -5.98246000E+000

b3

_B4: real = 1.25408000E+000

b4

_B5: real = -2.70783000E-001

b5

_B6: real = 9.19536000E-002

b6

_B7: real = -1.40960000E-002

b7

_B8: real = 4.54660000E-003

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_PBE

HJS screened exchange PBE version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.59941000E-002

a0

_A1: real = 8.52995000E-002

a1

_A2: real = -1.60368000E-001

a2

_A3: real = 1.52645000E-001

a3

_A4: real = -9.71263000E-002

a4

_A5: real = 4.22061000E-002

a5

_B0: real = 5.33319000E+000

b0

_B1: real = -1.24780000E+001

b1

_B2: real = 1.10988000E+001

b2

_B3: real = -5.11013000E+000

b3

_B4: real = 1.71468000E+000

b4

_B5: real = -6.10380000E-001

b5

_B6: real = 3.07555000E-001

b6

_B7: real = -7.70547000E-002

b7

_B8: real = 3.34840000E-002

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_PBE_SOL

HJS screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 4.73330000E-003

a0

_A1: real = 4.03304000E-002

a1

_A2: real = -5.74615000E-002

a2

_A3: real = 4.35395000E-002

a3

_A4: real = -2.16251000E-002

a4

_A5: real = 6.37210000E-003

a5

_B0: real = 8.52056000E+000

b0

_B1: real = -1.39885000E+001

b1

_B2: real = 9.28583000E+000

b2

_B3: real = -3.27287000E+000

b3

_B4: real = 8.43499000E-001

b4

_B5: real = -2.35543000E-001

b5

_B6: real = 8.47074000E-002

b6

_B7: real = -1.71561000E-002

b7

_B8: real = 5.05520000E-003

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HTBS

Haas, Tran, Blaha, and Schwarz

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_ITYH

Short-range recipe for B88 functional - erf

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 2.00000000E-001

screening parameter

GGA_X_ITYH_OPTX

Short-range recipe for OPTX functional

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05151000E+000

a

_B: real = 1.53858184E+000

b

_GAMMA: real = 6.00000000E-003

gamma

_OMEGA: real = 2.00000000E-001

omega

GGA_X_ITYH_PBE

Short-range recipe for PBE functional

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

_OMEGA: real = 3.30000000E-001

Range-separation parameter

GGA_X_KGG99

Gilbert and Gill 1999 (mixed)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_KT1

Exchange part of Keal and Tozer version 1

SCALE: real = 1.00000000E+000

Scales this functional

_DELTA: real = 1.00000000E-001

delta

_GAMMA: real = -6.00000000E-003

gamma

GGA_X_LAG

Local Airy Gas

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 4.11060000E-002

a1 parameter

_A10: real = 0.00000000E+000

a10 parameter

_A2: real = 2.62671200E+000

a2 parameter

_A3: real = 9.20700000E-002

a3 parameter

_A4: real = 6.57946000E-001

a4 parameter

_A5: real = 0.00000000E+000

a5 parameter

_A6: real = 0.00000000E+000

a6 parameter

_A7: real = 0.00000000E+000

a7 parameter

_A8: real = 0.00000000E+000

a8 parameter

_A9: real = 0.00000000E+000

a9 parameter

GGA_X_LAMBDA_CH_N

lambda_CH(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.21500000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LAMBDA_LO_N

lambda_LO(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.27300000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LAMBDA_OC2_N

lambda_OC2(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.00000000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LB

van Leeuwen & Baerends

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LBM

van Leeuwen & Baerends modified

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LG93

Lacks & Gordon 93

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LSPBE

lsPBE, a PW91-like modification of PBE exchange

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.45165000E-003

Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion of the full Lspbe functional

GGA_X_LSRPBE

lsRPBE, a PW91-like modification of RPBE

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 6.80892000E-003

Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion of the full Lspbe functional

GGA_X_LV_RPW86

Berland and Hyldgaard

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_MB88

Modified Becke 88 for proton transfer

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 1.10000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_MPBE

Adamo & Barone modification to PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_MPW91

mPW91 of Adamo & Barone

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+002

parameter of the exponential term

_BT: real = 4.26000000E-003

a = 6 bt/X2S

_EXPO: real = 3.72000000E+000

exponent of the power in the numerator

GGA_X_N12

Minnesota N12 exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC00: real = 1.00000000E+000

_CC00

_CC01: real = 5.07880000E-001

_CC01

_CC02: real = 1.68233000E-001

_CC02

_CC03: real = 1.28887000E-001

_CC03

_CC10: real = 8.60211000E-002

_CC10

_CC11: real = -1.71008000E+001

_CC11

_CC12: real = 6.50814000E+001

_CC12

_CC13: real = -7.01726000E+001

_CC13

_CC20: real = -3.90755000E-001

_CC20

_CC21: real = 5.13392000E+001

_CC21

_CC22: real = -1.66220000E+002

_CC22

_CC23: real = 1.42738000E+002

_CC23

_CC30: real = 4.03611000E-001

_CC30

_CC31: real = -3.44631000E+001

_CC31

_CC32: real = 7.61661000E+001

_CC32

_CC33: real = -2.41834000E+000

_CC33

GGA_X_NCAP

Nearly correct asymptotic potential

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 3.45111717E-001

alpha

_BETA: real = 1.80856967E-002

beta

_MU: real = 2.19514973E-001

mu

_ZETA: real = 3.04121419E-001

zeta

GGA_X_NCAPR

Nearly correct asymptotic potential revised

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 3.43151038E-001

alpha

_BETA: real = 1.79829466E-002

beta

_MU: real = 2.19514973E-001

mu

_ZETA: real = 5.00000000E-001

zeta

GGA_X_OL2

Exchange form based on Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 9.56457403E-002

aa

_BB: real = 9.56457403E-002

bb

_CC: real = 4.09883361E+000

cc

GGA_X_OPTB86B_VDW

Becke 86 reoptimized for use with vdW functional of Dion et al

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.03151949E-003

Small x limit

_GAMMA: real = 2.03151949E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_OPTB88_VDW

opt-Becke 88 for vdW

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.36865924E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.98131701E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_OPTPBE_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_OPTX

Handy & Cohen OPTX 01

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05151000E+000

a

_B: real = 1.53858184E+000

b

_GAMMA: real = 6.00000000E-003

gamma

GGA_X_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBEA

Madsen 07

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 4.37000000E-001

Asymptotic value of the enhancement function

_MU: real = 3.46000000E-001

Coefficient of the 2nd order expansion

GGA_X_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.97000000E-001

defines the width of the interpolation

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MUGE: real = 1.23456790E-001

Limiting value for small s

_MUPBE: real = 2.19514973E-001

Limiting value for large s

GGA_X_PBEK1_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.00000000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBEPOW

PBE power

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBETRANS

Gradient-regulated connection-based correction for the PBE exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBE_ERF_GWS

Short ranged PBE exchange (erfc)

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 1.90000000E+001

exponent in short-range b-expansion

_B_PBE: real = 2.19514973E-001

original b (AKA mu) from PBE

_KAPPA: real = 8.04000000E-001

kappa from PBE

_OMEGA: real = 5.00000000E-001

range-separation screening parameter (AKA mu)

GGA_X_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameter values used in Gaussian

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000424E-001

Asymptotic value of the enhancement function

_MU: real = 2.19510241E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_JSJR

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 1.51333934E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_MOD

Perdew, Burke & Ernzerhof with less precise value for beta

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19516451E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.75830000E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_R

Revised PBE from Zhang & Yang

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.24500000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 1.23456790E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_TCA

PBE revised by Tognetti et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.22700000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PW86

Perdew & Wang 86

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.29600000E+000

Coefficient of s^2 term

_BB: real = 1.40000000E+001

Coefficient of s^4 term

_CC: real = 2.00000000E-001

Coefficient of s^6 term

GGA_X_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.96450000E-001

a parameter

_ALPHA: real = 1.00000000E+002

alpha parameter

_B: real = 7.79560000E+000

b parameter

_C: real = 2.74300000E-001

c parameter

_D: real = -1.50800000E-001

d parameter

_EXPO: real = 4.00000000E+000

exponent

_F: real = 4.00000000E-003

f parameter

GGA_X_PW91_MOD

PW91, alternate version with more digits

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+002

parameter of the exponential term

_BT: real = 4.20000000E-003

a = 6 bt/X2S

_EXPO: real = 4.00000000E+000

exponent of the power in the numerator

GGA_X_Q1D

Functional for quasi-1D systems

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_REVSSB_D

Revised Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.08213800E+000

A, Constant s limit

_B: real = 1.77998000E-001

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

_C: real = 2.46582000E-001

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

_D: real = 1.77998000E-001

D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 6.28467300E+000

E in D s^2/(1 + E s^4)

_F: real = 1.00000000E+000

F, prefactor for KT term

_U: real = -6.18168000E-001

u, reweighting of KT and SSB terms

GGA_X_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_RPBE

Hammer, Hansen, and Norskov

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_RPW86

Refitted Perdew & Wang 86

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.85100000E+000

Coefficient of s^2 term

_BB: real = 1.73300000E+001

Coefficient of s^4 term

_CC: real = 1.63000000E-001

Coefficient of s^6 term

GGA_X_S12G

Swart 2012 GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.03842032E+000

A parameter

_B: real = 7.18579680E-001

B parameter

_C: real = 4.03198000E-003

C parameter

_D: real = 1.04596000E-003

D parameter

_E: real = 5.94635000E-003

E parameter

GGA_X_SFAT

Short-range recipe for B88 functional - Yukawa

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 4.40000000E-001

screening parameter

GGA_X_SFAT_PBE

Short-range recipe for PBE functional - Yukawa

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 4.40000000E-001

screening parameter

GGA_X_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_SOGGA

Second-order generalized gradient approximation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = -2.95535000E+000

a1

_A2: real = 1.57974000E+001

a2

_A3: real = -9.11804000E+001

a3

_A4: real = 9.62030000E+001

a4

_A5: real = 1.86830000E-001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = 3.50743000E+000

b1

_B2: real = -1.29523000E+001

b2

_B3: real = 4.97870000E+001

b3

_B4: real = -3.32545000E+001

b4

_B5: real = -1.11396000E+001

b5

_KAPPA: real = 5.52000000E-001

kappa

_MU: real = 1.23456790E-001

mu

GGA_X_SSB

Swart, Sola and Bickelhaupt

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.07176900E+000

A, Constant s limit

_B: real = 1.37574000E-001

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

_C: real = 1.87883000E-001

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

_D: real = 1.37574000E-001

D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 6.63531500E+000

E in D s^2/(1 + E s^4)

_F: real = 9.95010000E-001

F, prefactor for KT term

_U: real = -1.20564300E+000

u, reweighting of KT and SSB terms

GGA_X_SSB_D

Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.07996600E+000

A, Constant s limit

_B: real = 1.97465000E-001

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

_C: real = 2.72729000E-001

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

_D: real = 1.97465000E-001

D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 5.87364500E+000

E in D s^2/(1 + E s^4)

_F: real = 9.49488000E-001

F, prefactor for KT term

_U: real = -7.49940000E-001

u, reweighting of KT and SSB terms

GGA_X_SSB_SW

Swart, Sola and Bickelhaupt correction to PBE

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05151000E+000

A, Constant s limit

_B: real = 1.91458000E-001

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

_C: real = 2.54433000E-001

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

_D: real = 1.80708000E-001

D in D s^2/(1 + E s^4)

_E: real = 4.03667400E+000

E in D s^2/(1 + E s^4)

GGA_X_VMT84_GE

VMT{8,4} with constraint satisfaction with mu = mu_GE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT84_PBE

VMT{8,4} with constraint satisfaction with mu = mu_PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT_GE

Vela, Medel, and Trickey with mu = mu_GE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT_PBE

Vela, Medel, and Trickey with mu = mu_PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_WC

Wu & Cohen

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_WPBEH

short-range part of the PBE (default w=0 gives PBEh)

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 0.00000000E+000

screening parameter

GGA_X_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 9.19540000E-001

Asymptotic value of the enhancement function

_MU: real = 2.32140000E-001

Coefficient of the 2nd order expansion

GV09

Combination of three different exchange hole models

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

Defines cutoff for lower integration boundary

GAMMA: real = 1.00000000E+000

Parameter for Becke Roussel hole

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

HCTH

Uses the HCTH class of functionals

PARAMETER_SET: enum = 120

Usage: PARAMETER_SET 407

Valid values:

  • 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