XC_FUNCTIONAL

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

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

SECTION_PARAMETERS: enum = NO_SHORTCUT

Lone keyword: NO_SHORTCUT

Usage: &xc_functional BLYP

Valid values:

• B3LYP B3LYP

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

• BLYP BLYP

• BP BP

• PADE PADE

• LDA Alias for PADE

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

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

• HCTH120 HCTH120

• OLYP OLYP

• BEEFVDW BEEFVDW

• NO_SHORTCUT NO_SHORTCUT

• NONE NONE

Shortcut for the most common functional combinations. [Edit on GitHub]

Note

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

Built-in Functionals

BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GV09, HCTH, KE_GGA, LDA_HOLE_T_C_LR, 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, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA

Libxc LDA_XC Functionals

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

Libxc LDA_K Functionals

GDS08_WORKER, LP, LP96, TF, ZLP

Libxc HYB_LDA_XC Functionals

BN05, CAM_LDA0, LDA0

Libxc GGA_X Functionals

2D_B86, 2D_B86_MGC, 2D_B88, 2D_PBE, AIRY, AK13, AM05, APBE, B86, B86_MGC, B86_R, B88, B88M, B88_6311G, BAYESIAN, BCGP, BEEFVDW, BPCCAC, C09X, CAP, CHACHIYO, DK87_R1, DK87_R2, EB88, ECMV92, EV93, FD_LB94, FD_REVLB94, FT97_A, FT97_B, G96, GAM, GG99, HCTH_A, HJS_B88, HJS_B88_V2, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HTBS, ITYH, ITYH_OPTX, ITYH_PBE, KGG99, KT1, LAG, LAMBDA_CH_N, LAMBDA_LO_N, LAMBDA_OC2_N, LB, LBM, LG93, LSPBE, LSRPBE, LV_RPW86, MB88, MPBE, MPW91, N12, NCAP, NCAPR, OL2, OPTB86B_VDW, OPTB88_VDW, OPTPBE_VDW, OPTX, PBE, PBEA, PBEFE, PBEINT, PBEK1_VDW, PBEPOW, PBETRANS, PBE_GAUSSIAN, PBE_JSJR, PBE_MOD, PBE_MOL, PBE_R, PBE_SOL, PBE_TCA, PW86, PW91, PW91_MOD, Q1D, Q2D, REVSSB_D, RGE2, RPBE, RPW86, S12G, SFAT, SFAT_PBE, SG4, SOGGA, SOGGA11, SSB, SSB_D, SSB_SW, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE

Libxc GGA_C Functionals

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

Libxc GGA_XC Functionals

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

Libxc GGA_K Functionals

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

Libxc HYB_GGA_X Functionals

CAM_S12G, CAM_S12H, N12_SX, S12H, SOGGA11_X

Libxc HYB_GGA_XC Functionals

APBE0, APF, B1LYP, B1PW91, B1WC, B3LYP, B3LYP3, B3LYP5, B3LYPS, B3LYP_MCM1, B3LYP_MCM2, B3P86, B3P86_NWCHEM, B3PW91, B5050LYP, B97, B97_1, B97_1P, B97_2, B97_3, B97_K, BHANDH, BHANDHLYP, BLYP35, CAMH_B3LYP, CAMY_B3LYP, CAMY_BLYP, CAMY_PBEH, CAM_B3LYP, CAM_O3LYP, CAM_PBEH, CAM_QTP_00, CAM_QTP_01, CAM_QTP_02, CAP0, CASE21, EDF2, HAPBE, HFLYP, HJS_B88, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HPBEINT, HSE03, HSE06, HSE12, HSE12S, HSE_SOL, KMLYP, LB07, LCY_BLYP, LCY_PBE, LC_BLYP, LC_BLYPR, LC_BLYP_EA, LC_BOP, LC_PBEOP, LC_QTP, LC_VV10, LC_WPBE, LC_WPBE08_WHS, LC_WPBEH_WHS, LC_WPBESOL_WHS, LC_WPBE_WHS, LRC_WPBE, LRC_WPBEH, MB3LYP_RC04, MCAM_B3LYP, MPW1K, MPW1LYP, MPW1PBE, MPW1PW, MPW3LYP, MPW3PW, MPWLYP1M, O3LYP, PBE0_13, PBE38, PBE50, PBEB0, PBEH, PBE_2X, PBE_MOL0, PBE_MOLB0, PBE_SOL0, QTP17, RCAM_B3LYP, RELPBE0, REVB3LYP, SB98_1A, SB98_1B, SB98_1C, SB98_2A, SB98_2B, SB98_2C, TUNED_CAM_B3LYP, WB97, WB97X, WB97X_D, WB97X_D3, WB97X_V, WC04, WHPBE0, WP04, X3LYP

Libxc MGGA_X Functionals

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

Libxc MGGA_C Functionals

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

Libxc MGGA_XC Functionals

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

Libxc MGGA_K Functionals

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

Libxc HYB_MGGA_X Functionals

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

Libxc HYB_MGGA_XC Functionals

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

BECKE88

Uses the Becke 88 exchange functional

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE88_LR

Uses the Becke 88 longrange exchange functional

OMEGA: real = 1.00000000E+000

Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE88_LR_ADIABATIC

Uses the Becke 88 longrange exchange functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000

Defines the parameter of the adiabatic curve

OMEGA: real = 1.00000000E+000

Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BECKE97

Uses the Becke 97 exchange correlation functional

PARAMETRIZATION: enum = ORIG

Valid values:

• ORIG

• B97GRIMME

• B97_GRIMME

• WB97X-V

• B97-3C

switches between the B97 and Grimme parametrization

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

SCALE_X: real = -1.00000000E+000

scales the exchange part of the functional, if -1 the default for the given parametrization is used

BECKE_ROUSSEL

Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential

CUTOFF_RADIUS: real = 0.00000000E+000

Usage: CUTOFF_RADIUS 2.0

Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used

GAMMA: real = 1.00000000E+000

Usage: GAMMA 0.8

Parameter in the exchange hole. Usually this is put to 1.0 or 0.8

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

BEEF

Uses the BEEFvdW exchange functional

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

CS1

Uses the CS1 functional

GGA_C_ACGGA

acGGA, asymptotically corrected GGA correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ACGGAP

acGGA+, asymptotically corrected GGA correlation+

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 2.80400000E+000

alpha

_GAMMA: real = 8.09800000E-001

gamma

GGA_C_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 7.90305232E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_BMK

Boese-Martin correlation for kinetics

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.22334000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = -3.46310000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 1.00731000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -1.11974000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = -2.19098000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = 2.38939000E+001

u^1 coefficient for same-spin correlation

_CSS2: real = -4.43303000E+001

u^2 coefficient for same-spin correlation

_CSS3: real = 2.25982000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

GGA_C_CCDF

ccDF: coupled-cluster motivated density functional

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = -4.68000000E-002

c1 parameter

_C2: real = 2.30000000E-002

c2 parameter

_C3: real = 5.44000000E-001

c3 parameter

_C4: real = 2.34010000E+001

c4 parameter

_C5: real = 4.79000000E-001

c5 parameter

GGA_C_CHACHIYO

Chachiyo simple GGA correlation

SCALE: real = 1.00000000E+000

Scales this functional

_AF: real = -7.77267500E-003

af parameter

_AP: real = -1.55453500E-002

ap parameter

_BF: real = 2.74203609E+001

bf parameter

_BP: real = 2.04562557E+001

bp parameter

_CF: real = 2.74203609E+001

cf parameter

_CP: real = 2.04562557E+001

cp parameter

_H: real = 6.67263200E-002

h parameter

GGA_C_CS1

A dynamical correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_FT97

Filatov & Thiel correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_GAM

Minnesota GAM correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 8.60548000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = -2.94135000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 1.54176000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -5.99825000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.34119000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.31765000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 5.75592000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = -3.43391000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -5.77281000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 9.52448000E+000

u^4 coefficient for same-spin correlation

GGA_C_GAPC

GapC

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_GAPLOC

Gaploc

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_HYB_TAU_HCTH

correlation part of hyb-tau-hcth

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 8.04900000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.83880000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35470000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 3.91330000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.86000000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 3.97820000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -7.06940000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 3.47470000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

GGA_C_LM

Langreth & Mehl

SCALE: real = 1.00000000E+000

Scales this functional

_F: real = 1.50000000E-001

f parameter

GGA_C_LYP

Lee, Yang & Parr

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.91800000E-002

Parameter a of LYP

_B: real = 1.32000000E-001

Parameter b of LYP

_C: real = 2.53300000E-001

Parameter c of LYP

_D: real = 3.49000000E-001

Parameter d of LYP

GGA_C_LYPR

Short-range LYP by Ai, Fang, and Su

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.91800000E-002

Parameter a

_B: real = 1.32000000E-001

Parameter b

_C: real = 2.53300000E-001

Parameter c

_D: real = 3.49000000E-001

Parameter d

_M1: real = 1.52838428E-001

Parameter m1

_M2: real = 8.73362445E-001

Parameter m2

_OMEGA: real = 3.30000000E-001

Range-separation parameter

GGA_C_MGGAC

beta fitted to LC20 to be used with MGGAC

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 3.00000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_N12

Minnesota N12 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.00000000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24511000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -2.52893000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.44407000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = 1.96870000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -5.53170000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 3.07958000E+001

u^2 coefficient for same-spin correlation

_CSS3: real = -5.64196000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 3.21250000E+001

u^4 coefficient for same-spin correlation

GGA_C_N12_SX

Minnesota N12-SX correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 8.33615000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24128000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.06407000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -1.60471000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = 2.51047000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.63373000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -1.05450000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -7.29853000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = 4.94024000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = -7.31760000E+000

u^4 coefficient for same-spin correlation

GGA_C_OPTC

Optimized correlation functional of Cohen and Handy

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 1.10150000E+000

c1

_C2: real = 6.62500000E-001

c2

GGA_C_OP_B88

one-parameter progressive functional (B88 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_OP_G96

one-parameter progressive functional (G96 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_OP_PBE

one-parameter progressive functional (PBE version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_OP_PW91

one-parameter progressive functional (PW91 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_OP_XALPHA

one-parameter progressive functional (Xalpha version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_P86

Perdew 86

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.66700000E-003

linear parameter in eq 6

_BB: real = 2.56800000E-003

constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001

constant in eq 9

_MALPHA: real = 2.32660000E-002

alpha in eq 6

_MBETA: real = 7.38900000E-006

beta in eq 6

_MDELTA: real = 4.72000000E-001

delta in eq 6

_MGAMMA: real = 8.72300000E+000

gamma in eq 6

GGA_C_P86VWN

Perdew 86 based on VWN5 correlation

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.66700000E-003

linear parameter in eq 6

_BB: real = 2.56800000E-003

constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001

constant in eq 9

_MALPHA: real = 2.32660000E-002

alpha in eq 6

_MBETA: real = 7.38900000E-006

beta in eq 6

_MDELTA: real = 4.72000000E-001

delta in eq 6

_MGAMMA: real = 8.72300000E+000

gamma in eq 6

GGA_C_P86VWN_FT

Perdew 86 based on VWN5 correlation, with more accurate value for ftilde

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.66700000E-003

linear parameter in eq 6

_BB: real = 2.56800000E-003

constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001

constant in eq 9

_MALPHA: real = 2.32660000E-002

alpha in eq 6

_MBETA: real = 7.38900000E-006

beta in eq 6

_MDELTA: real = 4.72000000E-001

delta in eq 6

_MGAMMA: real = 8.72300000E+000

gamma in eq 6

GGA_C_P86_FT

Perdew 86 with more accurate value for ftilde

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.66700000E-003

linear parameter in eq 6

_BB: real = 2.56800000E-003

constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001

constant in eq 9

_MALPHA: real = 2.32660000E-002

alpha in eq 6

_MBETA: real = 7.38900000E-006

beta in eq 6

_MDELTA: real = 4.72000000E-001

delta in eq 6

_MGAMMA: real = 8.72300000E+000

gamma in eq 6

GGA_C_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 4.30000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 5.20000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBELOC

Semilocal dynamical correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameters from Gaussian

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 6.67263212E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBE_JRGX

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 3.75263643E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 8.38400000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 4.60000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PBE_VWN

Perdew, Burke & Ernzerhof based on VWN correlation

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_REGTPSS

regularized TPSS correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_REVTCA

Tognetti, Cortona, Adamo (revised)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 5.30000000E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_SCAN_E0

GGA component of SCAN

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = -4.62334000E+000

a1

_A2: real = 8.00410000E+000

a2

_A3: real = -1.30226000E+002

a3

_A4: real = 3.82685000E+001

a4

_A5: real = 6.95599000E+001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = 3.62334000E+000

b1

_B2: real = 9.36393000E+000

b2

_B3: real = 3.45114000E+001

b3

_B4: real = -1.85684000E+001

b4

_B5: real = -1.65190000E-001

b5

GGA_C_SOGGA11_X

To be used with HYB_GGA_X_SOGGA11_X

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = 7.82439000E+001

a1

_A2: real = 2.57211000E+001

a2

_A3: real = -1.38830000E+001

a3

_A4: real = -9.87375000E+000

a4

_A5: real = -1.41357000E+001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = -7.92439000E+001

b1

_B2: real = 1.63725000E+001

b2

_B3: real = 2.08129000E+000

b3

_B4: real = 7.50769000E+000

b4

_B5: real = -1.01861000E+001

b5

GGA_C_SPBE

PBE correlation to be used with the SSB exchange

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 0.00000000E+000

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

_BETA: real = 6.67245506E-002

beta constant

_GAMMA: real = 3.10906909E-002

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

GGA_C_TAU_HCTH

correlation part of tau-hcth

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.52620000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.36380000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.40800000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -3.37550000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.13850000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -9.08600000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = -5.49000000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = 1.74800000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

GGA_C_TCA

Tognetti, Cortona, Adamo

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_TM_LYP

Takkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 3.93000000E-002

Parameter a of LYP

_B: real = 2.10000000E-001

Parameter b of LYP

_C: real = 4.10000000E-001

Parameter c of LYP

_D: real = 1.50000000E-001

Parameter d of LYP

GGA_C_TM_PBE

Thakkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = -5.27280000E-002

beta constant

_GAMMA: real = -1.56000000E-002

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

GGA_C_W94

Wilson 94 (Eq. 25)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_WI

Wilson & Ivanov

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -6.52000000E-003

a parameter

_B: real = 7.00000000E-004

b parameter

_C: real = 2.10000000E-001

c parameter

_D: real = 2.00000000E-003

d parameter

_K: real = 1.00000000E-003

k parameter

GGA_C_WI0

Wilson & Ivanov initial version

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -4.40000000E-001

a parameter

_B: real = 3.24070000E-003

b parameter

_C: real = 7.80000000E+000

c parameter

_D: real = 7.30000000E-003

d parameter

_K: real = 3.11000000E-004

k parameter

GGA_C_WL

Wilson & Levy

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

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

_BETA: real = 8.98090000E-002

beta constant

_GAMMA: real = 2.04335577E-002

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

GGA_C_ZPBEINT

spin-dependent gradient correction to PBEint

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZPBESOL

spin-dependent gradient correction to PBEsol

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBEINT

another spin-dependent correction to PBEint

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBELOC

PBEloc variation with enhanced compatibility with exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_C_ZVPBESOL

another spin-dependent correction to PBEsol

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP1

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

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP2

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

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP3

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

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_ABSP4

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

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_APBEINT

interpolated version of APBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_BALTIN

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

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 5.55555556E-001

Lambda

GGA_K_DK

DePristo and Kress

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 2.89491527E-003

coefficient for x^2 in numerator

_A2: real = 1.32613122E-004

coefficient for x^4 in numerator

_A3: real = -5.54039864E-007

coefficient for x^6 in numerator

_A4: real = 2.29777723E-009

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = -1.52363962E-004

coefficient for x^2 in denominator

_B2: real = 9.28407210E-005

coefficient for x^4 in denominator

_B3: real = 8.39862070E-008

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_ERNZERHOF

Ernzerhof

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.35000000E+002

constant term in numerator

_A1: real = 4.60748620E-001

coefficient for x^2 in numerator

_A2: real = 1.35388578E-003

coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.35000000E+002

constant term in denominator

_B1: real = 4.93659235E-002

coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_EXP4

Intermediate form between PBE3 and PBE4

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_FR_B88

Fuentealba & Reyes (B88 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_FR_PW86

Fuentealba & Reyes (PW86 version)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GDS08

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GE2

Second-order gradient expansion of the kinetic energy density

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.11111111E-001

Lambda

GGA_K_GHDS10

As GDS08 but for an electron gas with spin

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GHDS10R

Reparametrized GHDS10

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GOLDEN

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

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 2.88888889E-001

Lambda

GGA_K_GP85

gamma-TFvW form by Ghosh and Parr

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_GR

gamma-TFvW form by Gazquez and Robles

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_LC94

Lembarki & Chermette

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 9.39070000E-002

a parameter

_ALPHA: real = 1.00000000E+002

alpha parameter

_B: real = 7.63200000E+001

b parameter

_C: real = 2.66080000E-001

c parameter

_D: real = -8.09615000E-002

d parameter

_EXPO: real = 4.00000000E+000

exponent

_F: real = 5.77670000E-005

f parameter

GGA_K_LGAP

LGAP by Constantin et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.00000000E-001

kappa parameter

_MU1: real = 1.63750000E-002

mu1 parameter

_MU2: real = 2.31734070E-001

mu2 parameter

_MU3: real = 3.65365165E-002

mu3 parameter

GGA_K_LGAP_GE

LGAP-GE by Constantin et al

SCALE: real = 1.00000000E+000

Scales this functional

_MU1: real = 1.31000000E-002

mu1 parameter

_MU2: real = 1.85280000E-001

mu2 parameter

_MU3: real = 2.62000000E-002

mu3 parameter

GGA_K_LIEB

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

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.85909191E-001

Lambda

GGA_K_LKT

Luo-Karasiev-Trickey GGA kinetic

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.30000000E+000

a

GGA_K_LLP

Lee, Lee & Parr

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_LUDENA

gamma-TFvW form by Ludena

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_MEYER

Meyer, Wang, and Young

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_OL1

Ou-Yang and Levy v.1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_OL2

Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_PBE2

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 2.94200000E-001

a

_C1: real = 2.03090000E+000

c1

_C2: real = 0.00000000E+000

c2

_C3: real = 0.00000000E+000

c3

GGA_K_PBE3

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.13550000E+000

a

_C1: real = -3.74250000E+000

c1

_C2: real = 5.02580000E+001

c2

_C3: real = 0.00000000E+000

c3

GGA_K_PBE4

Four parameter PBE-like expansion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.71070000E+000

a

_C1: real = -7.23330000E+000

c1

_C2: real = 6.16450000E+001

c2

_C3: real = -9.36830000E+001

c3

GGA_K_PEARSON

Pearson 1992

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_PERDEW

Perdew

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 1.45458339E+000

coefficient for x^2 in numerator

_A2: real = 4.43216173E-003

coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = 1.45153587E+000

coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_PG1

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

SCALE: real = 1.00000000E+000

Scales this functional

_MU: real = 1.00000000E+000

Prefactor in exponent

GGA_K_RATIONAL_P

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

SCALE: real = 1.00000000E+000

Scales this functional

_C2: real = 7.68700000E-001

Coefficient for s^2

_P: real = 1.50000000E+000

Exponent

GGA_K_REVAPBE

revised APBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_REVAPBEINT

interpolated version of revAPBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TFVW

Thomas-Fermi plus von Weiszaecker correction

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 1.00000000E+000

Lambda

GGA_K_TFVW_OPT

empirically optimized gamma-TFvW form

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 6.97000000E-001

Gamma

_LAMBDA: real = 5.99000000E-001

Lambda

GGA_K_THAKKAR

Thakkar 1992

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TKVLN

Trickey, Karasiev, and Vela

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW1

Tran and Wesolowski set 1 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW2

Tran and Wesolowski set 2 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW3

Tran and Wesolowski set 3 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_TW4

Tran and Wesolowski set 4 (Table II)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_K_VJKS

Vitos, Johansson, Kollar, and Skriver

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 1.47176273E-002

coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

coefficient for x^4 in numerator

_A3: real = -1.92041595E-007

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = 1.07140509E-002

coefficient for x^2 in denominator

_B2: real = 1.16704954E-005

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_VSK

Vitos, Skriver, and Kollar

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

constant term in numerator

_A1: real = 2.89491527E-003

coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

coefficient for x^4 in numerator

_A3: real = 1.00849663E-007

coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

constant term in denominator

_B1: real = -1.52363962E-004

coefficient for x^2 in denominator

_B2: real = 3.67722064E-006

coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

coefficient for x^8 in denominator

GGA_K_VT84F

VT84F by Karasiev et al

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.29650000E+000

alpha parameter

_MU: real = 2.77800000E+000

mu parameter

GGA_K_VW

von Weiszaecker correction to Thomas-Fermi

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 0.00000000E+000

Gamma

_LAMBDA: real = 1.00000000E+000

Lambda

GGA_K_YT65

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

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

Gamma

_LAMBDA: real = 2.00000000E-001

Lambda

GGA_XC_B97_3C

Becke 97-3c by Grimme et. al.

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.35047000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 5.53210300E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.53015750E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.43788000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.44442000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.63743600E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.07661600E+000

u^0 coefficient for exchange

_CX1: real = -4.69912000E-001

u^1 coefficient for exchange

_CX2: real = 3.32244200E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_B97_D

Becke 97-D

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 6.90410000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.30270000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49712000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.23400000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.56208000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.94293000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08662000E+000

u^0 coefficient for exchange

_CX1: real = -5.21270000E-001

u^1 coefficient for exchange

_CX2: real = 3.25429000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_B97_GGA1

Becke 97 GGA-1

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.96100000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 5.70600000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49820000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.88300000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -2.11700000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.32350000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.10680000E+000

u^0 coefficient for exchange

_CX1: real = -8.76500000E-001

u^1 coefficient for exchange

_CX2: real = 4.26390000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

GGA_XC_BEEFVDW

BEEF-vdW exchange-correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_EDF1

EDF1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_HCTH_120

HCTH/120

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.14730000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 6.92982000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -2.47073000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.31098000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -1.13234000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.89508000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -2.60699000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = 4.32917000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = -1.99247000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 2.48531000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.09163000E+000

u^0 coefficient for exchange

_CX1: real = -7.47215000E-001

u^1 coefficient for exchange

_CX2: real = 5.07833000E+000

u^2 coefficient for exchange

_CX3: real = -4.10746000E+000

u^3 coefficient for exchange

_CX4: real = 1.17173000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_147

HCTH/147

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.42352000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 7.01464000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -2.83822000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 3.50329000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.04284000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62576000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 1.71436000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.30636000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 1.05747000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 8.85429000E-001

u^4 coefficient for same-spin correlation

_CX0: real = 1.09025000E+000

u^0 coefficient for exchange

_CX1: real = -7.99194000E-001

u^1 coefficient for exchange

_CX2: real = 5.57212000E+000

u^2 coefficient for exchange

_CX3: real = -5.86760000E+000

u^3 coefficient for exchange

_CX4: real = 3.04544000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_407

HCTH/407

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 5.89076000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 4.42374000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.92218000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 4.25721000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -4.20052000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.18777000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -2.40292000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 5.61741000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -9.17923000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 6.24798000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08184000E+000

u^0 coefficient for exchange

_CX1: real = -5.18339000E-001

u^1 coefficient for exchange

_CX2: real = 3.42562000E+000

u^2 coefficient for exchange

_CX3: real = -2.62901000E+000

u^3 coefficient for exchange

_CX4: real = 2.28855000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_407P

HCTH/407+

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.36040000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.02700000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.00750000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.06110000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.94180000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.03020000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.04790000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 4.98070000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -1.28900000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 9.64460000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.08018000E+000

u^0 coefficient for exchange

_CX1: real = -4.11700000E-001

u^1 coefficient for exchange

_CX2: real = 2.43680000E+000

u^2 coefficient for exchange

_CX3: real = 1.38900000E+000

u^3 coefficient for exchange

_CX4: real = -1.35290000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_93

HCTH/93

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 7.29974000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.35287000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.15430000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 8.08564000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = -4.47857000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22601000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -3.38622000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.25170000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = -8.02496000E-001

u^3 coefficient for same-spin correlation

_CSS4: real = 1.55396000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.09320000E+000

u^0 coefficient for exchange

_CX1: real = -7.44056000E-001

u^1 coefficient for exchange

_CX2: real = 5.59920000E+000

u^2 coefficient for exchange

_CX3: real = -6.78549000E+000

u^3 coefficient for exchange

_CX4: real = 4.49357000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_P14

HCTH p=1/4

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 8.21827000E-002

u^0 coefficient for opposite-spin correlation

_COS1: real = 4.56466000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35529000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.33820000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -3.17493000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.82414000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = 3.18843000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = -1.78512000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 2.39795000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = -8.76909000E-001

u^4 coefficient for same-spin correlation

_CX0: real = 1.03161000E+000

u^0 coefficient for exchange

_CX1: real = -3.60781000E-001

u^1 coefficient for exchange

_CX2: real = 3.51994000E+000

u^2 coefficient for exchange

_CX3: real = -4.95944000E+000

u^3 coefficient for exchange

_CX4: real = 2.41165000E+000

u^4 coefficient for exchange

GGA_XC_HCTH_P76

HCTH p=7/6

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.92949000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = -5.73335000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 5.08757000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = -1.35475000E+002

u^3 coefficient for opposite-spin correlation

_COS4: real = 1.01268000E+002

u^4 coefficient for opposite-spin correlation

_CSS0: real = -3.92143000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -1.10098000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -9.14050000E-002

u^2 coefficient for same-spin correlation

_CSS3: real = -8.59723000E-001

u^3 coefficient for same-spin correlation

_CSS4: real = 2.07184000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.16525000E+000

u^0 coefficient for exchange

_CX1: real = -5.83033000E-001

u^1 coefficient for exchange

_CX2: real = 2.51769000E+000

u^2 coefficient for exchange

_CX3: real = 3.81278000E+000

u^3 coefficient for exchange

_CX4: real = -5.45906000E+000

u^4 coefficient for exchange

GGA_XC_HLE16

high local exchange 2016

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 2.94538000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 2.21187000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -9.61090000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 2.12860500E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -2.10026000E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.93885000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.20146000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.80870500E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -4.58961500E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 3.12399000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 1.35230000E+000

u^0 coefficient for exchange

_CX1: real = -6.47923750E-001

u^1 coefficient for exchange

_CX2: real = 4.28202500E+000

u^2 coefficient for exchange

_CX3: real = -3.28626250E+000

u^3 coefficient for exchange

_CX4: real = 2.86068750E+000

u^4 coefficient for exchange

GGA_XC_KT1

Keal and Tozer, version 1

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_KT2

Keal and Tozer, version 2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_KT3

Keal and Tozer, version 3

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MOHLYP

Functional for organometallic chemistry

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MOHLYP2

Functional for barrier heights

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_MPWLYP1W

mPWLYP1w

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_NCAP

NCAP exchange + P86 correlation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OBLYP_D

oBLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OPBE_D

oPBE-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_OPWLYP_D

oPWLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_PBE1W

PBE1W

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_PBELYP1W

PBELYP1W

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH1

Tozer and Handy v. 1

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -7.28255000E-001

w[0]

_W_10: real = 4.61795000E-002

w[10]

_W_11: real = -7.57191000E-003

w[11]

_W_12: real = -2.42717000E-003

w[12]

_W_13: real = 4.28140000E-002

w[13]

_W_14: real = -7.44891000E-002

w[14]

_W_15: real = 3.86577000E-002

w[15]

_W_16: real = -3.52519000E-001

w[16]

_W_17: real = 2.19805000E+000

w[17]

_W_18: real = -3.72927000E+000

w[18]

_W_19: real = 1.94441000E+000

w[19]

_W_1: real = 3.31699000E-001

w[1]

_W_20: real = 1.28877000E-001

w[20]

_W_2: real = -1.02946000E+000

w[2]

_W_3: real = 2.35703000E-001

w[3]

_W_4: real = -8.76221000E-002

w[4]

_W_5: real = 1.40854000E-001

w[5]

_W_6: real = 3.36982000E-002

w[6]

_W_7: real = -3.53615000E-002

w[7]

_W_8: real = 4.97930000E-003

w[8]

_W_9: real = -6.45900000E-002

w[9]

GGA_XC_TH2

Tozer and Handy v. 2

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH3

Tozer and Handy v. 3

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH4

Tozer and Handy v. 4

SCALE: real = 1.00000000E+000

Scales this functional

GGA_XC_TH_FC

Tozer and Handy v. FC

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -8.64448000E-001

w[0]

_W_10: real = 5.56080000E-002

w[10]

_W_11: real = -9.36227000E-003

w[11]

_W_12: real = 0.00000000E+000

w[12]

_W_13: real = 0.00000000E+000

w[13]

_W_14: real = 0.00000000E+000

w[14]

_W_15: real = 0.00000000E+000

w[15]

_W_16: real = 0.00000000E+000

w[16]

_W_17: real = 0.00000000E+000

w[17]

_W_18: real = 0.00000000E+000

w[18]

_W_19: real = 0.00000000E+000

w[19]

_W_1: real = 5.65130000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.27306000E+000

w[2]

_W_3: real = 3.09681000E-001

w[3]

_W_4: real = -2.87658000E-001

w[4]

_W_5: real = 5.88767000E-001

w[5]

_W_6: real = -2.52700000E-001

w[6]

_W_7: real = 2.23563000E-002

w[7]

_W_8: real = 1.40131000E-002

w[8]

_W_9: real = -8.26608000E-002

w[9]

GGA_XC_TH_FCFO

Tozer and Handy v. FCFO

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -8.64448000E-001

w[0]

_W_10: real = 5.56080000E-002

w[10]

_W_11: real = -9.36227000E-003

w[11]

_W_12: real = -6.77146000E-003

w[12]

_W_13: real = 5.15199000E-002

w[13]

_W_14: real = -8.74213000E-002

w[14]

_W_15: real = 4.23827000E-002

w[15]

_W_16: real = 4.31940000E-001

w[16]

_W_17: real = -6.91153000E-001

w[17]

_W_18: real = -6.37866000E-001

w[18]

_W_19: real = 1.07565000E+000

w[19]

_W_1: real = 5.65130000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.27306000E+000

w[2]

_W_3: real = 3.09681000E-001

w[3]

_W_4: real = -2.87658000E-001

w[4]

_W_5: real = 5.88767000E-001

w[5]

_W_6: real = -2.52700000E-001

w[6]

_W_7: real = 2.23563000E-002

w[7]

_W_8: real = 1.40131000E-002

w[8]

_W_9: real = -8.26608000E-002

w[9]

GGA_XC_TH_FCO

Tozer and Handy v. FCO

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -9.62998000E-001

w[0]

_W_10: real = 3.83072000E-002

w[10]

_W_11: real = -5.26905000E-003

w[11]

_W_12: real = -3.81514000E-003

w[12]

_W_13: real = 3.21541000E-002

w[13]

_W_14: real = -5.68280000E-002

w[14]

_W_15: real = 2.88585000E-002

w[15]

_W_16: real = 3.68326000E-001

w[16]

_W_17: real = -3.28799000E-001

w[17]

_W_18: real = -1.22595000E+000

w[18]

_W_19: real = 1.36412000E+000

w[19]

_W_1: real = 8.60233000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.54092000E+000

w[2]

_W_3: real = 3.81602000E-001

w[3]

_W_4: real = -2.10208000E-001

w[4]

_W_5: real = 3.91496000E-001

w[5]

_W_6: real = -1.07660000E-001

w[6]

_W_7: real = -1.05324000E-002

w[7]

_W_8: real = 8.37384000E-003

w[8]

_W_9: real = -6.17859000E-002

w[9]

GGA_XC_TH_FL

Tozer and Handy v. FL

SCALE: real = 1.00000000E+000

Scales this functional

_W_0: real = -1.06141000E+000

w[0]

_W_10: real = 0.00000000E+000

w[10]

_W_11: real = 0.00000000E+000

w[11]

_W_12: real = 0.00000000E+000

w[12]

_W_13: real = 0.00000000E+000

w[13]

_W_14: real = 0.00000000E+000

w[14]

_W_15: real = 0.00000000E+000

w[15]

_W_16: real = 0.00000000E+000

w[16]

_W_17: real = 0.00000000E+000

w[17]

_W_18: real = 0.00000000E+000

w[18]

_W_19: real = 0.00000000E+000

w[19]

_W_1: real = 8.98203000E-001

w[1]

_W_20: real = 0.00000000E+000

w[20]

_W_2: real = -1.34439000E+000

w[2]

_W_3: real = 3.02369000E-001

w[3]

_W_4: real = 0.00000000E+000

w[4]

_W_5: real = 0.00000000E+000

w[5]

_W_6: real = 0.00000000E+000

w[6]

_W_7: real = 0.00000000E+000

w[7]

_W_8: real = 0.00000000E+000

w[8]

_W_9: real = 0.00000000E+000

w[9]

GGA_XC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 5.90000000E+000

VV10 b parameter

_C: real = 9.30000000E-003

VV10 C parameter

GGA_XC_XLYP

XLYP

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B86

Becke 86 in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B86_MGC

Becke 86 with modified gradient correction for 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_B88

Becke 88 in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_2D_PBE

Perdew, Burke & Ernzerhof in 2D

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_AIRY

Constantin et al based on the Airy gas

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_AK13

Armiento & Kuemmel 2013

SCALE: real = 1.00000000E+000

Scales this functional

_B1: real = 1.74959016E+000

B1

_B2: real = -1.62613337E+000

B2

GGA_X_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 2.80400000E+000

alpha

_C: real = 7.16800000E-001

c

GGA_X_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.60000000E-001

Coefficient of the 2nd order expansion

GGA_X_B86

Becke 86

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.86878069E-003

Small x limit

_GAMMA: real = 4.00000000E-003

Parameter in the denominator

_OMEGA: real = 1.00000000E+000

Exponent of denominator

GGA_X_B86_MGC

Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.02997989E-003

Small x limit

_GAMMA: real = 7.00000000E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_B86_R

Revised Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.03151949E-003

Small x limit

_GAMMA: real = 2.85566417E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_B88

Becke 88

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.20000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88M

Becke 88 reoptimized to be used with tau1

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.50000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88_6311G

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

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.10000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_BAYESIAN

Bayesian best fit for the enhancement factor

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_BCGP

Burke, Cancio, Gould, and Pittalis

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.49000000E-001

Coefficient of the 2nd order expansion

GGA_X_BEEFVDW

BEEF-vdW exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_BPCCAC

BPCCAC (GRAC for the energy)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_C09X

C09x to be used with the VdW of Rutgers-Chalmers

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_CAP

Correct Asymptotic Potential

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHAOAX: real = -2.19514973E-001

alphaoAx

_C: real = 5.24053395E-002

c

GGA_X_CHACHIYO

Chachiyo exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_DK87_R1

dePristo & Kress 87 version R1

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 8.61504000E-001

a1 parameter

_ALPHA: real = 1.00000000E+000

alpha parameter

_B1: real = 4.42860000E-002

b1 parameter

GGA_X_DK87_R2

dePristo & Kress 87 version R2

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 8.61213000E-001

a1 parameter

_ALPHA: real = 9.80000000E-001

alpha parameter

_B1: real = 4.20760000E-002

b1 parameter

GGA_X_EB88

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

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.96850263E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_ECMV92

Engel, Chevary, Macdonald and Vosko

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 2.78428000E+001

a1

_A2: real = 1.17683000E+001

a2

_A3: real = 0.00000000E+000

a3

_B1: real = 2.75026000E+001

b1

_B2: real = 5.77280000E+000

b2

_B3: real = 0.00000000E+000

b3

GGA_X_EV93

Engel and Vosko

SCALE: real = 1.00000000E+000

Scales this functional

_A1: real = 1.64712700E+000

a1

_A2: real = 9.80118000E-001

a2

_A3: real = 1.73990000E-002

a3

_B1: real = 1.52367100E+000

b1

_B2: real = 3.67229000E-001

b2

_B3: real = 1.12820000E-002

b3

GGA_X_FD_LB94

Functional derivative recovered from the stray LB94 potential

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.00000000E-002

beta parameter

GGA_X_FD_REVLB94

Revised FD_LB94

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.00000000E-003

beta parameter

GGA_X_FT97_A

Filatov & Thiel 97 (version A)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA0: real = 2.93000000E-003

beta0

_BETA1: real = 0.00000000E+000

beta1

_BETA2: real = 0.00000000E+000

beta2

GGA_X_FT97_B

Filatov & Thiel 97 (version B)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA0: real = 2.91364400E-003

beta0

_BETA1: real = 9.47416900E-004

beta1

_BETA2: real = 6.25574632E+006

beta2

GGA_X_G96

Gill 96

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_GAM

Minnesota GAM exhange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC00: real = 1.32730000E+000

_CC00

_CC01: real = 8.86102000E-001

_CC01

_CC02: real = -5.73833000E+000

_CC02

_CC03: real = 8.60197000E+000

_CC03

_CC10: real = -7.86018000E-001

_CC10

_CC11: real = -4.78787000E+000

_CC11

_CC12: real = 3.90989000E+000

_CC12

_CC13: real = -2.11611000E+000

_CC13

_CC20: real = 8.02575000E-001

_CC20

_CC21: real = 1.44363000E+001

_CC21

_CC22: real = 8.42735000E+000

_CC22

_CC23: real = -6.21552000E+000

_CC23

_CC30: real = -1.42331000E-001

_CC30

_CC31: real = -1.34598000E+001

_CC31

_CC32: real = 1.52355000E+000

_CC32

_CC33: real = -1.00530000E+001

_CC33

GGA_X_GG99

Gilbert and Gill 1999

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_HJS_B88

HJS screened exchange B88 version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 9.68615000E-003

a0

_A1: real = -2.42498000E-002

a1

_A2: real = 2.59009000E-002

a2

_A3: real = -1.36606000E-002

a3

_A4: real = 3.09606000E-003

a4

_A5: real = -7.32583000E-005

a5

_B0: real = -2.50356000E+000

b0

_B1: real = 2.79656000E+000

b1

_B2: real = -1.79401000E+000

b2

_B3: real = 7.14888000E-001

b3

_B4: real = -1.65924000E-001

b4

_B5: real = 1.18379000E-002

b5

_B6: real = 3.78060000E-003

b6

_B7: real = -1.57905000E-004

b7

_B8: real = 1.45323000E-006

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_B88_V2

HJS screened exchange B88 corrected version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.53933000E-002

a0

_A1: real = -6.73075000E-002

a1

_A2: real = 8.91476000E-002

a2

_A3: real = -4.54168000E-002

a3

_A4: real = -7.65813000E-003

a4

_A5: real = 1.42506000E-002

a5

_B0: real = -2.65060000E+000

b0

_B1: real = 3.91108000E+000

b1

_B2: real = -3.31509000E+000

b2

_B3: real = 1.54485000E+000

b3

_B4: real = -1.98386000E-001

b4

_B5: real = -1.36112000E-001

b5

_B6: real = 6.47862000E-002

b6

_B7: real = 1.59586000E-002

b7

_B8: real = -2.45066000E-004

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_B97X

HJS screened exchange B97x version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.73550000E-003

a0

_A1: real = 4.32970000E-002

a1

_A2: real = -6.69379000E-002

a2

_A3: real = 6.99060000E-002

a3

_A4: real = -4.74635000E-002

a4

_A5: real = 1.53092000E-002

a5

_B0: real = 1.58279000E+001

b0

_B1: real = -2.68145000E+001

b1

_B2: real = 1.78127000E+001

b2

_B3: real = -5.98246000E+000

b3

_B4: real = 1.25408000E+000

b4

_B5: real = -2.70783000E-001

b5

_B6: real = 9.19536000E-002

b6

_B7: real = -1.40960000E-002

b7

_B8: real = 4.54660000E-003

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_PBE

HJS screened exchange PBE version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.59941000E-002

a0

_A1: real = 8.52995000E-002

a1

_A2: real = -1.60368000E-001

a2

_A3: real = 1.52645000E-001

a3

_A4: real = -9.71263000E-002

a4

_A5: real = 4.22061000E-002

a5

_B0: real = 5.33319000E+000

b0

_B1: real = -1.24780000E+001

b1

_B2: real = 1.10988000E+001

b2

_B3: real = -5.11013000E+000

b3

_B4: real = 1.71468000E+000

b4

_B5: real = -6.10380000E-001

b5

_B6: real = 3.07555000E-001

b6

_B7: real = -7.70547000E-002

b7

_B8: real = 3.34840000E-002

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HJS_PBE_SOL

HJS screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 4.73330000E-003

a0

_A1: real = 4.03304000E-002

a1

_A2: real = -5.74615000E-002

a2

_A3: real = 4.35395000E-002

a3

_A4: real = -2.16251000E-002

a4

_A5: real = 6.37210000E-003

a5

_B0: real = 8.52056000E+000

b0

_B1: real = -1.39885000E+001

b1

_B2: real = 9.28583000E+000

b2

_B3: real = -3.27287000E+000

b3

_B4: real = 8.43499000E-001

b4

_B5: real = -2.35543000E-001

b5

_B6: real = 8.47074000E-002

b6

_B7: real = -1.71561000E-002

b7

_B8: real = 5.05520000E-003

b8

_OMEGA: real = 1.10000000E-001

omega

GGA_X_HTBS

Haas, Tran, Blaha, and Schwarz

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_ITYH

Short-range recipe for B88 functional - erf

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 2.00000000E-001

screening parameter

GGA_X_ITYH_OPTX

Short-range recipe for OPTX functional

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05151000E+000

a

_B: real = 1.53858184E+000

b

_GAMMA: real = 6.00000000E-003

gamma

_OMEGA: real = 2.00000000E-001

omega

GGA_X_ITYH_PBE

Short-range recipe for PBE functional

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

_OMEGA: real = 3.30000000E-001

Range-separation parameter

GGA_X_KGG99

Gilbert and Gill 1999 (mixed)

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_KT1

Exchange part of Keal and Tozer version 1

SCALE: real = 1.00000000E+000

Scales this functional

_DELTA: real = 1.00000000E-001

delta

_GAMMA: real = -6.00000000E-003

gamma

GGA_X_LAG

Local Airy Gas

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LAMBDA_CH_N

lambda_CH(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.21500000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LAMBDA_LO_N

lambda_LO(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.27300000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LAMBDA_OC2_N

lambda_OC2(N) version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 2.19514973E-001

Asymptotic value of the enhancement function

_MU: real = 2.00000000E+000

Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

Number of electrons

GGA_X_LB

van Leeuwen & Baerends

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LBM

van Leeuwen & Baerends modified

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LG93

Lacks & Gordon 93

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_LSPBE

lsPBE, a PW91-like modification of PBE exchange

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.45165000E-003

Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

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

GGA_X_LSRPBE

lsRPBE, a PW91-like modification of RPBE

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 6.80892000E-003

Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

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

GGA_X_LV_RPW86

Berland and Hyldgaard

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_MB88

Modified Becke 88 for proton transfer

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 1.10000000E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_MPBE

Adamo & Barone modification to PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_MPW91

mPW91 of Adamo & Barone

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+002

parameter of the exponential term

_BT: real = 4.26000000E-003

a = 6 bt/X2S

_EXPO: real = 3.72000000E+000

exponent of the power in the numerator

GGA_X_N12

Minnesota N12 exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC00: real = 1.00000000E+000

_CC00

_CC01: real = 5.07880000E-001

_CC01

_CC02: real = 1.68233000E-001

_CC02

_CC03: real = 1.28887000E-001

_CC03

_CC10: real = 8.60211000E-002

_CC10

_CC11: real = -1.71008000E+001

_CC11

_CC12: real = 6.50814000E+001

_CC12

_CC13: real = -7.01726000E+001

_CC13

_CC20: real = -3.90755000E-001

_CC20

_CC21: real = 5.13392000E+001

_CC21

_CC22: real = -1.66220000E+002

_CC22

_CC23: real = 1.42738000E+002

_CC23

_CC30: real = 4.03611000E-001

_CC30

_CC31: real = -3.44631000E+001

_CC31

_CC32: real = 7.61661000E+001

_CC32

_CC33: real = -2.41834000E+000

_CC33

GGA_X_NCAP

Nearly correct asymptotic potential

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 3.45111717E-001

alpha

_BETA: real = 1.80856967E-002

beta

_MU: real = 2.19514973E-001

mu

_ZETA: real = 3.04121419E-001

zeta

GGA_X_NCAPR

Nearly correct asymptotic potential revised

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 3.43151038E-001

alpha

_BETA: real = 1.79829466E-002

beta

_MU: real = 2.19514973E-001

mu

_ZETA: real = 5.00000000E-001

zeta

GGA_X_OL2

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

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 9.56457403E-002

aa

_BB: real = 9.56457403E-002

bb

_CC: real = 4.09883361E+000

cc

GGA_X_OPTB86B_VDW

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

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.03151949E-003

Small x limit

_GAMMA: real = 2.03151949E-003

Parameter in the denominator

_OMEGA: real = 8.00000000E-001

Exponent of denominator

GGA_X_OPTB88_VDW

opt-Becke 88 for vdW

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.36865924E-003

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.98131701E+000

gamma should be 6 to get the right asymptotics of Ex

GGA_X_OPTPBE_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_OPTX

Handy & Cohen OPTX 01

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05151000E+000

a

_B: real = 1.53858184E+000

b

_GAMMA: real = 6.00000000E-003

gamma

GGA_X_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBEA

Madsen 07

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 4.37000000E-001

Asymptotic value of the enhancement function

_MU: real = 3.46000000E-001

Coefficient of the 2nd order expansion

GGA_X_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.97000000E-001

defines the width of the interpolation

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MUGE: real = 1.23456790E-001

Limiting value for small s

_MUPBE: real = 2.19514973E-001

Limiting value for large s

GGA_X_PBEK1_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.00000000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBEPOW

PBE power

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBETRANS

Gradient-regulated connection-based correction for the PBE exchange

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameter values used in Gaussian

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000424E-001

Asymptotic value of the enhancement function

_MU: real = 2.19510241E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_JSJR

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 1.51333934E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_MOD

Perdew, Burke & Ernzerhof with less precise value for beta

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19516451E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.75830000E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_R

Revised PBE from Zhang & Yang

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.24500000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 1.23456790E-001

Coefficient of the 2nd order expansion

GGA_X_PBE_TCA

PBE revised by Tognetti et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 1.22700000E+000

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_PW86

Perdew & Wang 86

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.29600000E+000

Coefficient of s^2 term

_BB: real = 1.40000000E+001

Coefficient of s^4 term

_CC: real = 2.00000000E-001

Coefficient of s^6 term

GGA_X_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.96450000E-001

a parameter

_ALPHA: real = 1.00000000E+002

alpha parameter

_B: real = 7.79560000E+000

b parameter

_C: real = 2.74300000E-001

c parameter

_D: real = -1.50800000E-001

d parameter

_EXPO: real = 4.00000000E+000

exponent

_F: real = 4.00000000E-003

f parameter

GGA_X_PW91_MOD

PW91, alternate version with more digits

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+002

parameter of the exponential term

_BT: real = 4.20000000E-003

a = 6 bt/X2S

_EXPO: real = 4.00000000E+000

exponent of the power in the numerator

GGA_X_Q1D

Functional for quasi-1D systems

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_REVSSB_D

Revised Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.08213800E+000

A, Constant s limit

_B: real = 1.77998000E-001

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

_C: real = 2.46582000E-001

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

_D: real = 1.77998000E-001

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

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 6.28467300E+000

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

_F: real = 1.00000000E+000

F, prefactor for KT term

_U: real = -6.18168000E-001

u, reweighting of KT and SSB terms

GGA_X_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_RPBE

Hammer, Hansen, and Norskov

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

Coefficient of the 2nd order expansion

GGA_X_RPW86

Refitted Perdew & Wang 86

SCALE: real = 1.00000000E+000

Scales this functional

_AA: real = 1.85100000E+000

Coefficient of s^2 term

_BB: real = 1.73300000E+001

Coefficient of s^4 term

_CC: real = 1.63000000E-001

Coefficient of s^6 term

GGA_X_S12G

Swart 2012 GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.03842032E+000

A parameter

_B: real = 7.18579680E-001

B parameter

_C: real = 4.03198000E-003

C parameter

_D: real = 1.04596000E-003

D parameter

_E: real = 5.94635000E-003

E parameter

GGA_X_SFAT

Short-range recipe for B88 functional - Yukawa

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 4.40000000E-001

screening parameter

GGA_X_SFAT_PBE

Short-range recipe for PBE functional - Yukawa

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 4.40000000E-001

screening parameter

GGA_X_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_SOGGA

Second-order generalized gradient approximation

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

a0

_A1: real = -2.95535000E+000

a1

_A2: real = 1.57974000E+001

a2

_A3: real = -9.11804000E+001

a3

_A4: real = 9.62030000E+001

a4

_A5: real = 1.86830000E-001

a5

_B0: real = 5.00000000E-001

b0

_B1: real = 3.50743000E+000

b1

_B2: real = -1.29523000E+001

b2

_B3: real = 4.97870000E+001

b3

_B4: real = -3.32545000E+001

b4

_B5: real = -1.11396000E+001

b5

_KAPPA: real = 5.52000000E-001

kappa

_MU: real = 1.23456790E-001

mu

GGA_X_SSB

Swart, Sola and Bickelhaupt

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.07176900E+000

A, Constant s limit

_B: real = 1.37574000E-001

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

_C: real = 1.87883000E-001

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

_D: real = 1.37574000E-001

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

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 6.63531500E+000

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

_F: real = 9.95010000E-001

F, prefactor for KT term

_U: real = -1.20564300E+000

u, reweighting of KT and SSB terms

GGA_X_SSB_D

Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.07996600E+000

A, Constant s limit

_B: real = 1.97465000E-001

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

_C: real = 2.72729000E-001

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

_D: real = 1.97465000E-001

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

_DELTA: real = 1.00000000E-001

delta, KT parameter

_E: real = 5.87364500E+000

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

_F: real = 9.49488000E-001

F, prefactor for KT term

_U: real = -7.49940000E-001

u, reweighting of KT and SSB terms

GGA_X_SSB_SW

Swart, Sola and Bickelhaupt correction to PBE

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.05150000E+000

A, Constant s limit

_B: real = 1.91458000E-001

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

_C: real = 2.54443000E-001

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

_D: real = 1.80708000E-001

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

_E: real = 4.03667400E+000

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

GGA_X_VMT84_GE

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

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT84_PBE

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

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT_GE

Vela, Medel, and Trickey with mu = mu_GE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_VMT_PBE

Vela, Medel, and Trickey with mu = mu_PBE

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_WC

Wu & Cohen

SCALE: real = 1.00000000E+000

Scales this functional

GGA_X_WPBEH

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

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 0.00000000E+000

screening parameter

GGA_X_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 9.19540000E-001

Asymptotic value of the enhancement function

_MU: real = 2.32140000E-001

Coefficient of the 2nd order expansion

GV09

Combination of three different exchange hole models

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

Defines cutoff for lower integration boundary

GAMMA: real = 1.00000000E+000

Parameter for Becke Roussel hole

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

HCTH

Uses the HCTH class of functionals

PARAMETER_SET: enum = 120

Usage: PARAMETER_SET 407

Valid values:

• 93

• 120

• 147

• 407

• HLE

Which version of the parameters should be used

HYB_GGA_XC_APBE0

Hybrid based on APBE

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_APF

APF hybrid functional

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_B1LYP

B1LYP

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_B1PW91

B1PW91

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_B1WC

B1WC

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 1.60000000E-001

Fraction of exact exchange

HYB_GGA_XC_B3LYP

B3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP3

B3LYP with VWN functional 3 instead of RPA

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP5

B3LYP with VWN functional 5 instead of RPA

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B3LYPS

B3LYP*

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.50000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP_MCM1

B3LYP-MCM1

SCALE: real = 1.00000000E+000

Scales this functional

_P1: real = 1.00000000E+000

Scale factor for pure exchange

_P2: real = 1.98600000E-001

Fraction of exact exchange

_P3: real = 6.70900000E-001

Fraction of non-local exchange correction

_P4: real = 8.02900000E-001

Fraction of local exchange

_P5: real = 1.13830000E+000

Fraction of non-local correlation correction

_P6: real = 9.60400000E-001

Fraction of local correlation

HYB_GGA_XC_B3LYP_MCM2

B3LYP-MCM2

SCALE: real = 1.00000000E+000

Scales this functional

_P1: real = 1.00000000E+000

Scale factor for pure exchange

_P2: real = 2.22800000E-001

Fraction of exact exchange

_P3: real = 7.29000000E-001

Fraction of non-local exchange correction

_P4: real = 8.08000000E-001

Fraction of local exchange

_P5: real = 9.42100000E-001

Fraction of non-local correlation correction

_P6: real = 9.58900000E-001

Fraction of local correlation

HYB_GGA_XC_B3P86

B3P86

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B3P86_NWCHEM

B3P86, NWChem version

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_B3PW91

The original (ACM, B3PW91) hybrid of Becke

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B5050LYP

B5050LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 4.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_B97

Becke 97

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.45400000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 7.47100000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -4.59610000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.73700000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 2.34870000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -2.48680000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.09400000E-001

u^0 coefficient for exchange

_CX1: real = 5.07300000E-001

u^1 coefficient for exchange

_CX2: real = 7.48100000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 1.94300000E-001

coefficient for exact exchange

HYB_GGA_XC_B97_1

Becke 97-1

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.55689000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 7.88552000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -5.47869000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.20011000E-002

u^0 coefficient for same-spin correlation

_CSS1: real = 2.71681000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -2.87103000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 7.89518000E-001

u^0 coefficient for exchange

_CX1: real = 5.73805000E-001

u^1 coefficient for exchange

_CX2: real = 6.60975000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.10000000E-001

coefficient for exact exchange

HYB_GGA_XC_B97_1P

version of B97 by Cohen and Handy

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.25300000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 2.02700000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -7.34310000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22800000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 1.36780000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -1.50680000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.77300000E-001

u^0 coefficient for exchange

_CX1: real = 2.14900000E-001

u^1 coefficient for exchange

_CX2: real = 1.52040000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 1.50000000E-001

coefficient for exact exchange

HYB_GGA_XC_B97_2

Becke 97-2

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.99849000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 1.40626000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -7.44060000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.85808000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -6.91682000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = 3.94796000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.27642000E-001

u^0 coefficient for exchange

_CX1: real = 4.78400000E-002

u^1 coefficient for exchange

_CX2: real = 1.76125000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.10000000E-001

coefficient for exact exchange

HYB_GGA_XC_B97_3

Becke 97-3

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.13383000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = -2.81196700E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 7.43130200E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = -1.96934200E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = -1.17442300E+001

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62364900E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -1.32298000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 6.35919100E+000

u^2 coefficient for same-spin correlation

_CSS3: real = -7.46400200E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 1.82708200E+000

u^4 coefficient for same-spin correlation

_CX0: real = 7.33464800E-001

u^0 coefficient for exchange

_CX1: real = 2.92527000E-001

u^1 coefficient for exchange

_CX2: real = 3.33878900E+000

u^2 coefficient for exchange

_CX3: real = -1.05115800E+001

u^3 coefficient for exchange

_CX4: real = 1.06090700E+001

u^4 coefficient for exchange

_CXX: real = 2.69288000E-001

coefficient for exact exchange

HYB_GGA_XC_B97_K

Boese-Martin for Kinetics

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 1.58613000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = -6.20977000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 6.46106000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.23550000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 2.65399000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -3.20694000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 5.07863000E-001

u^0 coefficient for exchange

_CX1: real = 1.46873000E+000

u^1 coefficient for exchange

_CX2: real = -1.51301000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 4.20000000E-001

coefficient for exact exchange

HYB_GGA_XC_BHANDH

BHandH i.e. BHLYP

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 5.00000000E-001

Fraction of exact exchange

HYB_GGA_XC_BHANDHLYP

BHandHLYP

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 5.00000000E-001

Fraction of exact exchange

HYB_GGA_XC_BLYP35

BLYP35

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 3.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_CAMH_B3LYP

CAM version of B3LYP, tuned for TDDFT

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.10000000E-001

Fraction of LYP correlation

_ALPHA: real = 5.00000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -3.10000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_CAMY_B3LYP

CAMY version of B3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.10000000E-001

Fraction of LYP correlation

_ALPHA: real = 6.50000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -4.60000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.40000000E-001

Range separation parameter

HYB_GGA_XC_CAMY_BLYP

CAMY version of BLYP

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_CAMY_PBEH

CAMY hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 2.00000000E-001

Fraction of exact exchange

_BETA: real = 8.00000000E-001

Fraction of short-range exchange

_OMEGA: real = 7.00000000E-001

Range separation parameter

HYB_GGA_XC_CAM_B3LYP

CAM version of B3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.10000000E-001

Fraction of LYP correlation

_ALPHA: real = 6.50000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -4.60000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_CAM_O3LYP

CAM-O3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 9.26200000E-001

fraction of LDA exchage

_C: real = 8.13300000E-001

fraction of OPTX gradient correction

_CLR: real = 8.00000000E-001

fraction of long-range HF exchange

_CLYP: real = 8.10000000E-001

fraction of LYP correlation

_CSR: real = 1.16100000E-001

fraction of short-range HF exchange

_OMEGA: real = 3.30000000E-001

range separation parameter

HYB_GGA_XC_CAM_PBEH

CAM hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 2.00000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = 8.00000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 7.00000000E-001

Range separation parameter

HYB_GGA_XC_CAM_QTP_00

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.00000000E-001

Fraction of LYP correlation

_ALPHA: real = 9.10000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -3.70000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 2.90000000E-001

Range separation parameter

HYB_GGA_XC_CAM_QTP_01

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.00000000E-001

Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -7.70000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.10000000E-001

Range separation parameter

HYB_GGA_XC_CAM_QTP_02

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 1.00000000E+000

Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -7.20000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.35000000E-001

Range separation parameter

HYB_GGA_XC_CAP0

Correct Asymptotic Potential hybrid

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_CASE21

CASE21: Constrained And Smoothed semi-Empirical 2021 functional

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 2.50000000E-001

ax parameter

_CC0: real = 1.14597000E+000

cc0 parameter

_CC1: real = 9.98463000E-001

cc1 parameter

_CC2: real = 8.60252000E-001

cc2 parameter

_CC3: real = 7.30431000E-001

cc3 parameter

_CC4: real = 5.97762000E-001

cc4 parameter

_CC5: real = 4.57063000E-001

cc5 parameter

_CC6: real = 3.08760000E-001

cc6 parameter

_CC7: real = 1.55654000E-001

cc7 parameter

_CC8: real = 7.45555000E-005

cc8 parameter

_CC9: real = -1.55941600E-001

cc9 parameter

_CX0: real = 8.89402000E-001

cx0 parameter

_CX1: real = 9.97849000E-001

cx1 parameter

_CX2: real = 1.11912000E+000

cx2 parameter

_CX3: real = 1.24555000E+000

cx3 parameter

_CX4: real = 1.35175000E+000

cx4 parameter

_CX5: real = 1.44740000E+000

cx5 parameter

_CX6: real = 1.54252000E+000

cx6 parameter

_CX7: real = 1.63761000E+000

cx7 parameter

_CX8: real = 1.73269000E+000

cx8 parameter

_CX9: real = 1.82777000E+000

cx9 parameter

_GAMMAC: real = 1.49869874E+001

gammac parameter

_GAMMAX: real = 2.73028573E-001

gammax parameter

HYB_GGA_XC_EDF2

EDF2

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HAPBE

Hybrid based in APBE and zvPBEloc

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HFLYP

HF + LYP correlation

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HJS_B88

HJS hybrid screened exchange B88 version

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HJS_B97X

HJS hybrid screened exchange B97x version

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HJS_PBE

HJS hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HJS_PBE_SOL

HJS hybrid screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_HPBEINT

hPBEint

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 1.66666667E-001

Mixing parameter

HYB_GGA_XC_HSE03

HSE03

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

_OMEGA_HF: real = 1.06066017E-001

Screening parameter for HF

_OMEGA_PBE: real = 1.88988157E-001

Screening parameter for PBE

HYB_GGA_XC_HSE06

HSE06

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

_OMEGA_HF: real = 1.10000000E-001

Screening parameter for HF

_OMEGA_PBE: real = 1.10000000E-001

Screening parameter for PBE

HYB_GGA_XC_HSE12

HSE12

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.13000000E-001

Mixing parameter

_OMEGA_HF: real = 9.78977840E-002

Screening parameter for HF

_OMEGA_PBE: real = 9.78977840E-002

Screening parameter for PBE

HYB_GGA_XC_HSE12S

HSE12 (short-range version)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 4.25000000E-001

Mixing parameter

_OMEGA_HF: real = 2.15904302E-001

Screening parameter for HF

_OMEGA_PBE: real = 2.15904302E-001

Screening parameter for PBE

HYB_GGA_XC_HSE_SOL

HSEsol

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_KMLYP

Kang-Musgrave hybrid

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.57000000E-001

Fraction of exact exchange

_AC: real = 4.48000000E-001

Fraction of GGA correlation correction

HYB_GGA_XC_LB07

Livshits and Baer, empirical functional also used for IP tuning

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 5.00000000E-001

Range separation parameter

_W: real = 9.00000000E-001

Fraction of short-range LDA exchange

HYB_GGA_XC_LCY_BLYP

LCY version of BLYP

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_LCY_PBE

LCY version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_LC_BLYP

LC version of BLYP

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_LC_BLYPR

LC version of BLYP with correlation only in the short range

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_LC_BLYP_EA

LC version of BLYP for electron affinities

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.00000000E-001

Range separation parameter

HYB_GGA_XC_LC_BOP

LC version of B88

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 4.70000000E-001

Range separation parameter

HYB_GGA_XC_LC_PBEOP

LC version of PBE

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_LC_QTP

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 1.00000000E+000

Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 4.75000000E-001

Range separation parameter

HYB_GGA_XC_LC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_B: real = 6.30000000E+000

VV10 b parameter

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_C: real = 8.90000000E-003

VV10 C parameter

_OMEGA: real = 4.50000000E-001

Range separation constant

HYB_GGA_XC_LC_WPBE

Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

Range separation constant

HYB_GGA_XC_LC_WPBE08_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 4.50000000E-001

Range separation constant

HYB_GGA_XC_LC_WPBEH_WHS

Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -7.50000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

Range separation constant

HYB_GGA_XC_LC_WPBESOL_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 6.00000000E-001

Range separation constant

HYB_GGA_XC_LC_WPBE_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

Range separation constant

HYB_GGA_XC_LRC_WPBE

Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

Fraction of short-range exact exchange

_OMEGA: real = 3.00000000E-001

Range separation constant

HYB_GGA_XC_LRC_WPBEH

Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -8.00000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 2.00000000E-001

Range separation constant

HYB_GGA_XC_MB3LYP_RC04

B3LYP with RC04 LDA

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

_D: real = 5.70000000E-001

Correction factor for RC04 part

HYB_GGA_XC_MCAM_B3LYP

Modified CAM-B3LYP by Day, Nguyen and Pachter

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.10000000E-001

Fraction of LYP correlation

_ALPHA: real = 3.80000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -1.90000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_MPW1K

mPW1K

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 4.28000000E-001

Fraction of exact exchange

HYB_GGA_XC_MPW1LYP

mPW1LYP

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_MPW1PBE

mPW1PBE

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_MPW1PW

mPW1PW

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_GGA_XC_MPW3LYP

MPW3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.18000000E-001

Fraction of exact exchange

_AC: real = 8.71000000E-001

Fraction of GGA correlation correction

_AX: real = 7.09000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_MPW3PW

MPW3PW of Adamo & Barone

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.10000000E-001

Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_MPWLYP1M

MPW with 1 par. for metals/LYP

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 5.00000000E-002

Fraction of exact exchange

HYB_GGA_XC_O3LYP

O3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.16100000E-001

fraction of HF exchange

_B: real = 9.26200000E-001

fraction of LDA exchage

_C: real = 8.13300000E-001

fraction of OPTX gradient correction

_CLYP: real = 8.10000000E-001

fraction of LYP correlation

HYB_GGA_XC_PBE0_13

PBE0-1/3

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.33333333E-001

Mixing parameter

HYB_GGA_XC_PBE38

PBE38: PBE0 with 3/8 = 37.5% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 3.75000000E-001

Mixing parameter

HYB_GGA_XC_PBE50

PBE50

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.00000000E-001

Mixing parameter

HYB_GGA_XC_PBEB0

PBEbeta0

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

HYB_GGA_XC_PBEH

PBEH (PBE0)

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

HYB_GGA_XC_PBE_2X

PBE-2X: PBE0 with 56% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.60000000E-001

Mixing parameter

HYB_GGA_XC_PBE_MOL0

PBEmol0

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

HYB_GGA_XC_PBE_MOLB0

PBEmolbeta0

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

HYB_GGA_XC_PBE_SOL0

PBEsol0

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Mixing parameter

HYB_GGA_XC_QTP17

Global hybrid for vertical ionization potentials

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 6.20000000E-001

Fraction of exact exchange

_AC: real = 8.00000000E-001

Fraction of GGA correlation correction

HYB_GGA_XC_RCAM_B3LYP

Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction

SCALE: real = 1.00000000E+000

Scales this functional

_AB88: real = 9.52380000E-001

Fraction of B88 exchange

_ALPHA: real = 1.13331000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -9.49790000E-001

Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_GGA_XC_RELPBE0

relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds

SCALE: real = 1.00000000E+000

Scales this functional

_CBETAPBE: real = 6.79124948E-002

PBE correlation beta

_CX: real = 2.31186549E-001

Fraction of HF exchange

_SCALGGAC: real = 3.90518221E-001

GGA correlation scaling

_SCALLDAC: real = 6.09481779E-001

LDA correlation scaling

_XKAPPA: real = 1.00900884E+000

PBE exchange kappa

_XMUEPBE: real = 4.10224217E-002

PBE exchange mu

HYB_GGA_XC_REVB3LYP

Revised B3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.00000000E-001

Fraction of exact exchange

_AC: real = 8.40000000E-001

Fraction of GGA correlation correction

_AX: real = 6.70000000E-001

Fraction of GGA exchange correction

HYB_GGA_XC_SB98_1A

SB98 (1a)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.75483000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.98379000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -3.73540000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = -8.17637000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -5.46760000E-002

u^1 coefficient for same-spin correlation

_CSS2: real = 5.92163000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.45975000E-001

u^0 coefficient for exchange

_CX1: real = 2.28183000E-001

u^1 coefficient for exchange

_CX2: real = 7.49949000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.29015000E-001

coefficient for exact exchange

HYB_GGA_XC_SB98_1B

SB98 (1b)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.77621000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 9.31199000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -4.76973000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.44946000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -2.37073000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.13564000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.00103000E-001

u^0 coefficient for exchange

_CX1: real = -8.41920000E-002

u^1 coefficient for exchange

_CX2: real = 1.47742000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 1.99352000E-001

coefficient for exact exchange

HYB_GGA_XC_SB98_1C

SB98 (1c)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.39269000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 8.98121000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -4.91276000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.62077000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 2.12576000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -2.30465000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.10936000E-001

u^0 coefficient for exchange

_CX1: real = 4.96090000E-001

u^1 coefficient for exchange

_CX2: real = 7.72385000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 1.92416000E-001

coefficient for exact exchange

HYB_GGA_XC_SB98_2A

SB98 (2a)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.64641000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 5.05270000E-002

u^1 coefficient for opposite-spin correlation

_COS2: real = -3.01966000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.26686000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = 1.67146000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -1.22565000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 7.49200000E-001

u^0 coefficient for exchange

_CX1: real = 4.02322000E-001

u^1 coefficient for exchange

_CX2: real = 6.20779000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.32055000E-001

coefficient for exact exchange

HYB_GGA_XC_SB98_2B

SB98 (2b)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.65362000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 8.63300000E-001

u^1 coefficient for opposite-spin correlation

_COS2: real = -4.61778000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.70473000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 1.24051000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -8.62711000E-001

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 7.70587000E-001

u^0 coefficient for exchange

_CX1: real = 1.80767000E-001

u^1 coefficient for exchange

_CX2: real = 9.55246000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.37978000E-001

coefficient for exact exchange

HYB_GGA_XC_SB98_2C

SB98 (2c)

SCALE: real = 1.00000000E+000

Scales this functional

_COS0: real = 9.34715000E-001

u^0 coefficient for opposite-spin correlation

_COS1: real = 1.14105000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -5.33398000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = -1.20163000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = 2.82332000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = -2.59412000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 7.90194000E-001

u^0 coefficient for exchange

_CX1: real = 4.00271000E-001

u^1 coefficient for exchange

_CX2: real = 8.32857000E-001

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_CXX: real = 2.19847000E-001

coefficient for exact exchange

HYB_GGA_XC_TUNED_CAM_B3LYP

CAM version of B3LYP, tuned for excitations and properties

SCALE: real = 1.00000000E+000

Scales this functional

_AC: real = 8.10000000E-001

Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

Fraction of Hartree-Fock exchange

_BETA: real = -9.20100000E-001

Fraction of short-range exact exchange

_OMEGA: real = 1.50000000E-001

Range separation parameter

HYB_GGA_XC_WB97

wB97 range-separated functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -1.00000000E+000

fraction of short-range exchange

_COS0: real = 1.00000000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = 3.99051000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.70066000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.07292000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 8.88211000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -2.55352000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.18926000E+001

u^2 coefficient for same-spin correlation

_CSS3: real = -2.69452000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 1.70927000E+001

u^4 coefficient for same-spin correlation

_CX0: real = 1.00000000E+000

u^0 coefficient for exchange

_CX1: real = 1.13116000E+000

u^1 coefficient for exchange

_CX2: real = -2.74915000E+000

u^2 coefficient for exchange

_CX3: real = 1.20900000E+001

u^3 coefficient for exchange

_CX4: real = -5.71642000E+000

u^4 coefficient for exchange

_OMEGA: real = 4.00000000E-001

range-separation constant

HYB_GGA_XC_WB97X

wB97X range-separated functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -8.42294000E-001

fraction of short-range exchange

_COS0: real = 1.00000000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = 2.37031000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.13995000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 6.58405000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = -3.78132000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -4.33879000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 1.82308000E+001

u^2 coefficient for same-spin correlation

_CSS3: real = -3.17430000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 1.72901000E+001

u^4 coefficient for same-spin correlation

_CX0: real = 8.42294000E-001

u^0 coefficient for exchange

_CX1: real = 7.26479000E-001

u^1 coefficient for exchange

_CX2: real = 1.04760000E+000

u^2 coefficient for exchange

_CX3: real = -5.70635000E+000

u^3 coefficient for exchange

_CX4: real = 1.32794000E+001

u^4 coefficient for exchange

_OMEGA: real = 3.00000000E-001

range-separation constant

HYB_GGA_XC_WB97X_D

wB97X-D range-separated functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -7.77964000E-001

fraction of short-range exchange

_COS0: real = 1.00000000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = 1.79413000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.20477000E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.40847000E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -8.50809000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -6.90539000E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 3.13343000E+001

u^2 coefficient for same-spin correlation

_CSS3: real = -5.10533000E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 2.64423000E+001

u^4 coefficient for same-spin correlation

_CX0: real = 7.77964000E-001

u^0 coefficient for exchange

_CX1: real = 6.61160000E-001

u^1 coefficient for exchange

_CX2: real = 5.74541000E-001

u^2 coefficient for exchange

_CX3: real = -5.25671000E+000

u^3 coefficient for exchange

_CX4: real = 1.16386000E+001

u^4 coefficient for exchange

_OMEGA: real = 2.00000000E-001

range-separation constant

HYB_GGA_XC_WB97X_D3

wB97X-D3 range-separated functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -8.04272000E-001

fraction of short-range exchange

_COS0: real = 1.00000000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = 2.43326600E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = -1.54460080E+001

u^2 coefficient for opposite-spin correlation

_COS3: real = 1.76443900E+001

u^3 coefficient for opposite-spin correlation

_COS4: real = -8.87949400E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

u^0 coefficient for same-spin correlation

_CSS1: real = -4.86890200E+000

u^1 coefficient for same-spin correlation

_CSS2: real = 2.12957260E+001

u^2 coefficient for same-spin correlation

_CSS3: real = -3.60208660E+001

u^3 coefficient for same-spin correlation

_CSS4: real = 1.91770180E+001

u^4 coefficient for same-spin correlation

_CX0: real = 8.04272000E-001

u^0 coefficient for exchange

_CX1: real = 6.98900000E-001

u^1 coefficient for exchange

_CX2: real = 5.08940000E-001

u^2 coefficient for exchange

_CX3: real = -3.74490300E+000

u^3 coefficient for exchange

_CX4: real = 1.00607900E+001

u^4 coefficient for exchange

_OMEGA: real = 2.50000000E-001

range-separation constant

HYB_GGA_XC_WB97X_V

wB97X-V range-separated functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -8.33000000E-001

fraction of short-range exchange

_COS0: real = 1.21900000E+000

u^0 coefficient for opposite-spin correlation

_COS1: real = -1.85000000E+000

u^1 coefficient for opposite-spin correlation

_COS2: real = 0.00000000E+000

u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.56000000E-001

u^0 coefficient for same-spin correlation

_CSS1: real = -2.57000000E-001

u^1 coefficient for same-spin correlation

_CSS2: real = 0.00000000E+000

u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

u^4 coefficient for same-spin correlation

_CX0: real = 8.33000000E-001

u^0 coefficient for exchange

_CX1: real = 6.03000000E-001

u^1 coefficient for exchange

_CX2: real = 1.19400000E+000

u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

u^4 coefficient for exchange

_OMEGA: real = 3.00000000E-001

range-separation constant

HYB_GGA_XC_WC04

hybrid fitted to carbon NMR shifts

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_WHPBE0

Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 5.00000000E-001

Fraction of Hartree-Fock exchange

_BETA: real = -2.50000000E-001

Fraction of short-range exact exchange

_OMEGA: real = 2.00000000E-001

Range separation constant

HYB_GGA_XC_WP04

hybrid fitted to proton NMR shifts

SCALE: real = 1.00000000E+000

Scales this functional

HYB_GGA_XC_X3LYP

X3LYP

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.18000000E-001

fraction of HF exchange

_AC: real = 8.71000000E-001

fraction of VWN correction

_AX: real = 7.09000000E-001

fraction of XLYP gradient correction

_AX1: real = 7.65000000E-001

weight of B88 enhancement in XLYP exchange

_AX2: real = 2.35000000E-001

weight of PW91 enhancement in XLYP exchange

HYB_GGA_X_CAM_S12G

Swart 2012 range-separated hybrid GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.03323556E+000

A parameter

_ALPHA: real = 3.44850460E-001

fraction of HF exchange

_B: real = 7.23764440E-001

B parameter

_BETA: real = -3.44850460E-001

fraction of SR exchange

_C: real = 4.17251000E-003

C parameter

_D: real = 1.15216000E-003

D parameter

_E: real = 7.06184000E-003

E parameter

_OMEGA: real = 1.52420731E+000

range-separation parameter

HYB_GGA_X_CAM_S12H

Swart 2012 range-separated hybrid GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.02149642E+000

A parameter

_ALPHA: real = 3.58978450E-001

fraction of HF exchange

_B: real = 7.35503580E-001

B parameter

_BETA: real = -1.08978450E-001

fraction of SR exchange

_C: real = 8.25905000E-003

C parameter

_D: real = 2.35804000E-003

D parameter

_E: real = 6.54977000E-003

E parameter

_OMEGA: real = 4.85168910E-001

range-separation parameter

HYB_GGA_X_N12_SX

Minnesota N12-SX exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Fraction of short-range exact exchange

_CC00: real = 6.81116000E-001

_CC00

_CC01: real = 1.88858000E+000

_CC01

_CC02: real = 1.78590000E+000

_CC02

_CC03: real = 8.79456000E-001

_CC03

_CC10: real = -8.12270000E-002

_CC10

_CC11: real = -1.08723000E+000

_CC11

_CC12: real = -4.18682000E+000

_CC12

_CC13: real = -3.00000000E+001

_CC13

_CC20: real = 5.36236000E-001

_CC20

_CC21: real = -5.45678000E+000

_CC21

_CC22: real = 3.00000000E+001

_CC22

_CC23: real = 5.51105000E+001

_CC23

_CC30: real = -7.09913000E-001

_CC30

_CC31: real = 1.30001000E+001

_CC31

_CC32: real = -7.24877000E+001

_CC32

_CC33: real = 2.98363000E+001

_CC33

_OMEGA: real = 1.10000000E-001

Range separation parameter

HYB_GGA_X_S12H

Swart 2012 hybrid exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.02543951E+000

A parameter

_ALPHA: real = 2.50000000E-001

Fraction of exact exchange

_B: real = 7.31560490E-001

B parameter

_C: real = 7.61554000E-003

C parameter

_D: real = 2.11063000E-003

D parameter

_E: real = 6.04672000E-003

E parameter

HYB_GGA_X_SOGGA11_X

Hybrid based on SOGGA11 form

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 2.99250000E-001

a0

_A1: real = 3.21638000E+000

a1

_A2: real = -3.55605000E+000

a2

_A3: real = 7.65852000E+000

a3

_A4: real = -1.12830000E+001

a4

_A5: real = 5.25813000E+000

a5

_B0: real = 2.99250000E-001

b0

_B1: real = -2.88595000E+000

b1

_B2: real = 3.23617000E+000

b2

_B3: real = -2.45393000E+000

b3

_B4: real = -3.75495000E+000

b4

_B5: real = 3.96613000E+000

b5

_CX: real = 4.01500000E-001

Fraction of exact exchange

_KAPPA: real = 5.52000000E-001

kappa

_MU: real = 1.23456790E-001

mu

HYB_LDA_XC_BN05

Baer and Neuhauser, gamma=1

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 1.00000000E+000

Range separation parameter

HYB_LDA_XC_CAM_LDA0

CAM version of LDA0

SCALE: real = 1.00000000E+000

Scales this functional

HYB_LDA_XC_LDA0

LDA hybrid exchange (LDA0)

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_B0KCIS

Hybrid based on KCIS

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_B86B95

Mixture of B86 with BC95

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_B88B95

Mixture of B88 with BC95 (B1B95)

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_B94_HYB

Becke 1994 hybrid meta-GGA

SCALE: real = 1.00000000E+000

Scales this functional

_CAB: real = 6.60000000E-001

cab

_CSS: real = 8.80000000E-001

css

_CX: real = 1.54000000E-001

cx

_GAMMA: real = 1.00000000E+000

gamma

HYB_MGGA_XC_B98

Becke 98

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_BB1K

Mixture of B88 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_BR3P86

BR3P86 hybrid meta-GGA from Neumann and Handy

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 2.20000000E-001

Fraction of exact exchange

_B: real = 6.70000000E-001

Fraction of BR exchange

_C: real = 8.50000000E-001

Weight for P86 correlation

HYB_MGGA_XC_EDMGGAH

EDMGGA hybrid

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_GAS22

Google Accelerated Science 22

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -8.50000000E-001

fraction of short-range exchange

_COS00: real = 8.05124374E-001

u^00 coefficient for opposite-spin correlation

_COS10: real = 7.98909431E+000

u^20 coefficient for opposite-spin correlation

_COS20: real = -7.54815901E+000

u^60 coefficient for opposite-spin correlation

_COS21: real = 2.00093962E+000

u^62/3 coefficient for opposite-spin correlation

_COS60: real = -1.76098915E+000

u^22/3 coefficient for opposite-spin correlation

_CSS00: real = 1.00000000E+000

u^01 coefficient for same-spin correlation

_CSS04: real = -4.10753796E+000

u^10 coefficient for same-spin correlation

_CSS10: real = -5.24218990E+000

u^20 coefficient for same-spin correlation

_CSS20: real = -1.76643208E+000

u^06 coefficient for same-spin correlation

_CSS43: real = 7.53806896E+000

u^46 coefficient for same-spin correlation

_CX00: real = 8.62139736E-001

u^00 coefficient for exchange

_CX01: real = 9.36993692E-001

u^01 coefficient for exchange

_CX10: real = 3.17533683E-001

u^10 coefficient for exchange

_OMEGA: real = 3.00000000E-001

range-separation constant

HYB_MGGA_XC_LC_TMLYP

Long-range corrected TM-LYP by Jana et al

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 2.80000000E-001

Range separation parameter

HYB_MGGA_XC_MPW1B95

Mixture of mPW91 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_MPW1KCIS

MPW1KCIS for barrier heights

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_MPWB1K

Mixture of mPW91 with BC95 for kinetics

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_MPWKCIS1K

MPWKCIS1K for barrier heights

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_PBE1KCIS

PBE1KCIS for binding energies

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_PW6B95

Mixture of PW91 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_PW86B95

Mixture of PW86 with BC95

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_PWB6K

Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_R2SCAN0

r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_MGGA_XC_R2SCAN50

r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 5.00000000E-001

Fraction of exact exchange

HYB_MGGA_XC_R2SCANH

r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 1.00000000E-001

Fraction of exact exchange

HYB_MGGA_XC_REVTPSSH

revTPSSh

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 1.00000000E-001

Fraction of exact exchange

HYB_MGGA_XC_TPSS0

TPSS0 with 25% exact exchange

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 2.50000000E-001

Fraction of exact exchange

HYB_MGGA_XC_TPSS1KCIS

TPSS1KCIS for thermochemistry and kinetics

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_TPSSH

TPSSh

SCALE: real = 1.00000000E+000

Scales this functional

_CX: real = 1.00000000E-001

Fraction of exact exchange

HYB_MGGA_XC_WB97M_V

wB97M-V exchange-correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

fraction of HF exchange

_BETA: real = -8.50000000E-001

fraction of short-range exchange

_COS00: real = 1.00000000E+000

u^00 coefficient for opposite-spin correlation

_COS10: real = 1.35800000E+000

u^10 coefficient for opposite-spin correlation

_COS20: real = 2.92400000E+000

u^20 coefficient for opposite-spin correlation

_COS21: real = -8.81200000E+000

u^21 coefficient for opposite-spin correlation

_COS60: real = -1.39000000E+000

u^60 coefficient for opposite-spin correlation

_COS61: real = 9.14200000E+000

u^61 coefficient for opposite-spin correlation

_CSS00: real = 4.43000000E-001

u^00 coefficient for same-spin correlation

_CSS04: real = -1.43700000E+000

u^04 coefficient for same-spin correlation

_CSS10: real = -4.53500000E+000

u^10 coefficient for same-spin correlation

_CSS20: real = -3.39000000E+000

u^20 coefficient for same-spin correlation

_CSS43: real = 4.27800000E+000

u^43 coefficient for same-spin correlation

_CX00: real = 8.50000000E-001

u^00 coefficient for exchange

_CX01: real = 1.00700000E+000

u^01 coefficient for exchange

_CX10: real = 2.59000000E-001

u^10 coefficient for exchange

_OMEGA: real = 3.00000000E-001

range-separation constant

HYB_MGGA_XC_X1B95

Mixture of X with BC95

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_XC_XB1K

Mixture of X with BC95 for kinetics

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_X_BMK

Boese-Martin for kinetics

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 4.20000000E-001

Fraction of exact exchange

_CXL0: real = 4.74302000E-001

Local exchange, u^0 coefficient

_CXL1: real = 2.77701000E+000

Local exchange, u^1 coefficient

_CXL2: real = -1.14230000E+001

Local exchange, u^2 coefficient

_CXL3: real = 1.17167000E+001

Local exchange, u^3 coefficient

_CXNL0: real = -1.92212000E-001

Non-local exchange, u^0 coefficient

_CXNL1: real = 4.73936000E+000

Non-local exchange, u^1 coefficient

_CXNL2: real = -2.66188000E+001

Non-local exchange, u^2 coefficient

_CXNL3: real = 2.24891000E+001

Non-local exchange, u^3 coefficient

HYB_MGGA_X_DLDF

Dispersionless Density Functional

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_X_JS18

Jana and Samal 2018, screened range-separated TM exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.00000000E-001

Fraction of short-range Hartree-Fock exchange

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_MGGA_X_M05

Minnesota M05 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0 parameter

_A1: real = 8.15100000E-002

a1 parameter

_A10: real = 3.64802000E+000

a10 parameter

_A11: real = 3.40224800E+001

a11 parameter

_A2: real = -4.39560000E-001

a2 parameter

_A3: real = -3.22422000E+000

a3 parameter

_A4: real = 2.01819000E+000

a4 parameter

_A5: real = 8.79431000E+000

a5 parameter

_A6: real = -2.95000000E-003

a6 parameter

_A7: real = 9.82029000E+000

a7 parameter

_A8: real = -4.82351000E+000

a8 parameter

_A9: real = -4.81757400E+001

a9 parameter

_CSI_HF: real = 7.20000000E-001

overall scaling for DFT part

_CX: real = 2.80000000E-001

fraction of exact exchange

HYB_MGGA_X_M05_2X

Minnesota M05-2X hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0 parameter

_A1: real = -5.68330000E-001

a1 parameter

_A10: real = -1.32220500E+001

a10 parameter

_A11: real = 1.52369400E+001

a11 parameter

_A2: real = -1.30057000E+000

a2 parameter

_A3: real = 5.50070000E+000

a3 parameter

_A4: real = 9.06402000E+000

a4 parameter

_A5: real = -3.22107500E+001

a5 parameter

_A6: real = -2.37329800E+001

a6 parameter

_A7: real = 7.02299600E+001

a7 parameter

_A8: real = 2.98861400E+001

a8 parameter

_A9: real = -6.02577800E+001

a9 parameter

_CSI_HF: real = 4.40000000E-001

overall scaling for DFT part

_CX: real = 5.60000000E-001

fraction of exact exchange

HYB_MGGA_X_M06

Minnesota M06 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 5.87794300E-001

_a0 parameter

_A1: real = -1.37177600E-001

_a1 parameter

_A10: real = 2.04374700E+001

_a10 parameter

_A11: real = 1.25650400E+001

_a11 parameter

_A2: real = 2.68236700E-001

_a2 parameter

_A3: real = -2.51589800E+000

_a3 parameter

_A4: real = -2.97889200E+000

_a4 parameter

_A5: real = 8.71067900E+000

_a5 parameter

_A6: real = 1.68819500E+001

_a6 parameter

_A7: real = -4.48972400E+000

_a7 parameter

_A8: real = -3.29998300E+001

_a8 parameter

_A9: real = -1.44905000E+001

_a9 parameter

_D0: real = 1.42205700E-001

_d0 parameter

_D1: real = 7.37031900E-004

_d1 parameter

_D2: real = -1.60137300E-002

_d2 parameter

_D3: real = 0.00000000E+000

_d3 parameter

_D4: real = 0.00000000E+000

_d4 parameter

_D5: real = 0.00000000E+000

_d5 parameter

_X: real = 2.70000000E-001

Fraction of exact exchange

HYB_MGGA_X_M06_2X

Minnesota M06-2X hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 4.60000000E-001

a0 parameter

_A1: real = -2.20605200E-001

a1 parameter

_A10: real = 1.52280800E+001

a10 parameter

_A11: real = 1.52222700E+001

a11 parameter

_A2: real = -9.43178800E-002

a2 parameter

_A3: real = 2.16449400E+000

a3 parameter

_A4: real = -2.55646600E+000

a4 parameter

_A5: real = -1.42213300E+001

a5 parameter

_A6: real = 1.55504400E+001

a6 parameter

_A7: real = 3.59807800E+001

a7 parameter

_A8: real = -2.72275400E+001

a8 parameter

_A9: real = -3.92409300E+001

a9 parameter

_CSI_HF: real = 1.00000000E+000

overall scaling for DFT part

_CX: real = 5.40000000E-001

fraction of exact exchange

HYB_MGGA_X_M06_HF

Minnesota M06-HF hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.17973200E-001

_a0 parameter

_A1: real = -1.06670800E+000

_a1 parameter

_A10: real = -2.55771600E+001

_a10 parameter

_A11: real = 3.59040400E+001

_a11 parameter

_A2: real = -1.46240500E-001

_a2 parameter

_A3: real = 7.48184800E+000

_a3 parameter

_A4: real = 3.77667900E+000

_a4 parameter

_A5: real = -4.43611800E+001

_a5 parameter

_A6: real = -1.83096200E+001

_a6 parameter

_A7: real = 1.00390300E+002

_a7 parameter

_A8: real = 3.86436000E+001

_a8 parameter

_A9: real = -9.80601800E+001

_a9 parameter

_D0: real = -1.17973200E-001

_d0 parameter

_D1: real = -2.50000000E-003

_d1 parameter

_D2: real = -1.18006500E-002

_d2 parameter

_D3: real = 0.00000000E+000

_d3 parameter

_D4: real = 0.00000000E+000

_d4 parameter

_D5: real = 0.00000000E+000

_d5 parameter

_X: real = 1.00000000E+000

Fraction of exact exchange

HYB_MGGA_X_M06_SX

Minnesota M06-SX short-range hybrid exchange functional

B3: real = 0.00000000E+000

_d3 parameter

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 9.96501680E-001

_a0 parameter

_A1: real = 3.01264934E-002

_a1 parameter

_A10: real = 5.19400019E-001

_a10 parameter

_A11: real = -9.65261553E-001

_a11 parameter

_A2: real = -1.03366758E-001

_a2 parameter

_A3: real = -1.55653063E-001

_a3 parameter

_A4: real = 7.95768051E-003

_a4 parameter

_A5: real = 8.71986277E-002

_a5 parameter

_A6: real = -8.16152626E-001

_a6 parameter

_A7: real = 6.72773007E-001

_a7 parameter

_A8: real = 5.21127186E-001

_a8 parameter

_A9: real = 3.99466945E-001

_a9 parameter

_B0: real = -3.47792307E-001

_d0 parameter

_B1: real = 0.00000000E+000

_d1 parameter

_B2: real = -2.70366787E-003

_d2 parameter

_B4: real = 0.00000000E+000

_d4 parameter

_B5: real = 0.00000000E+000

_d5 parameter

_BETA: real = 3.35000000E-001

Fraction of short-range exchange

_OMEGA: real = 1.00000000E-001

Range separation parameter

HYB_MGGA_X_M08_HX

Minnesota M08-HX hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.33401720E+000

a0

_A1: real = -9.47510870E+000

a1

_A10: real = -1.40582650E+001

a10

_A11: real = 1.28805700E+001

a11

_A2: real = -1.25418930E+001

a2

_A3: real = 9.13699740E+000

a3

_A4: real = 3.47172040E+001

a4

_A5: real = 5.88318070E+001

a5

_A6: real = 7.13695740E+001

a6

_A7: real = 2.33129610E+001

a7

_A8: real = 4.83146790E+000

a8

_A9: real = -6.50441670E+000

a9

_AX: real = 5.22300000E-001

exact exchange

_B0: real = -8.56318230E-001

b0

_B1: real = 9.28103540E+000

b1

_B10: real = 1.65878680E+001

b10

_B11: real = 1.39932030E+001

b11

_B2: real = 1.22607490E+001

b2

_B3: real = -5.51896650E+000

b3

_B4: real = -3.55349890E+001

b4

_B5: real = -8.20499960E+001

b5

_B6: real = -6.85865580E+001

b6

_B7: real = 3.60856940E+001

b7

_B8: real = -9.37409830E+000

b8

_B9: real = -5.97316880E+001

b9

HYB_MGGA_X_M08_SO

Minnesota M08-SO hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = -3.48884280E-001

a0

_A1: real = -5.81574160E+000

a1

_A10: real = 1.56635450E+000

a10

_A11: real = 8.76034700E+000

a11

_A2: real = 3.75508100E+001

a2

_A3: real = 6.37274060E+001

a3

_A4: real = -5.37423130E+001

a4

_A5: real = -9.85955290E+001

a5

_A6: real = 1.62822160E+001

a6

_A7: real = 1.75134680E+001

a7

_A8: real = -6.76275530E+000

a8

_A9: real = 1.11066580E+001

a9

_AX: real = 5.67900000E-001

exact exchange

_B0: real = 7.80984280E-001

b0

_B1: real = 5.45381780E+000

b1

_B10: real = 2.08902720E+001

b10

_B11: real = 1.09469030E+001

b11

_B2: real = -3.78533480E+001

b2

_B3: real = -6.22950800E+001

b3

_B4: real = 4.67132540E+001

b4

_B5: real = 8.73213760E+001

b5

_B6: real = 1.60534460E+001

b6

_B7: real = 2.01269200E+001

b7

_B8: real = -4.03436950E+001

b8

_B9: real = -5.85775650E+001

b9

HYB_MGGA_X_M11

Minnesota M11 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = -1.83999000E-001

a0 parameter

_A1: real = -1.39046703E+001

a1 parameter

_A10: real = -1.34714184E+001

a10 parameter

_A11: real = 0.00000000E+000

a11 parameter

_A2: real = 1.18206837E+001

a2 parameter

_A3: real = 3.10098465E+001

a3 parameter

_A4: real = -5.19625696E+001

a4 parameter

_A5: real = 1.55750312E+001

a5 parameter

_A6: real = -6.94775730E+000

a6 parameter

_A7: real = -1.58465014E+002

a7 parameter

_A8: real = -1.48447565E+000

a8 parameter

_A9: real = 5.51042124E+001

a9 parameter

_ALPHA: real = 1.00000000E+000

exact exchange

_B0: real = 7.55999000E-001

b0 parameter

_B1: real = 1.37137944E+001

b1 parameter

_B10: real = 7.47980859E+000

b10 parameter

_B11: real = 0.00000000E+000

b11 parameter

_B2: real = -1.27998304E+001

b2 parameter

_B3: real = -2.93428814E+001

b3 parameter

_B4: real = 5.91075674E+001

b4 parameter

_B5: real = -2.27604866E+001

b5 parameter

_B6: real = -1.02769340E+001

b6 parameter

_B7: real = 1.64752731E+002

b7 parameter

_B8: real = 1.85349258E+001

b8 parameter

_B9: real = -5.56825639E+001

b9 parameter

_BETA: real = -5.72000000E-001

short-range exchange

_OMEGA: real = 2.50000000E-001

range-separation

HYB_MGGA_X_MN12_SX

Minnesota MN12-SX hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 0.00000000E+000

exact exchange

_CC000: real = 5.22655600E-001

CC000

_CC001: real = -2.68120800E-001

CC001

_CC002: real = -4.67070500E+000

CC002

_CC003: real = 3.06732000E+000

CC003

_CC004: real = 4.09537000E+000

CC004

_CC005: real = 2.65302300E+000

CC005

_CC010: real = 5.16596900E-001

CC010

_CC011: real = -2.03544200E+001

CC011

_CC012: real = -9.94647200E+000

CC012

_CC013: real = 2.93863700E+000

CC013

_CC014: real = 1.13110000E+001

CC014

_CC020: real = 4.75245200E+000

CC020

_CC021: real = -3.06133100E+000

CC021

_CC022: real = -2.52317300E+001

CC022

_CC023: real = 1.71090300E+001

CC023

_CC030: real = -2.35748000E+001

CC030

_CC031: real = -2.72775400E+001

CC031

_CC032: real = 1.60329100E+001

CC032

_CC100: real = 1.84250300E+000

CC100

_CC101: real = 1.92712000E+000

CC101

_CC102: real = 1.10798700E+001

CC102

_CC103: real = -1.18208700E+001

CC103

_CC104: real = -1.11776800E+001

CC104

_CC110: real = -5.82100000E+000

CC110

_CC111: real = 2.26654500E+001

CC111

_CC112: real = 8.24670800E+000

CC112

_CC113: real = -4.77836400E+000

CC113

_CC120: real = 5.32912200E-001

CC120

_CC121: real = -6.66675500E+000

CC121

_CC122: real = 1.67142900E+000

CC122

_CC200: real = -3.31140900E+000

CC200

_CC201: real = 3.41591300E-001

CC201

_CC202: real = -6.41307600E+000

CC202

_CC203: real = 1.03858400E+001

CC203

_CC210: real = 9.02627700E+000

CC210

_CC211: real = 1.92968900E+001

CC211

_CC212: real = 2.66923200E+001

CC212

_CC300: real = 1.51727800E+000

CC300

_CC301: real = -3.44250300E+000

CC301

_CC302: real = 1.10016100E+000

CC302

_OMEGA: real = 1.10000000E-001

range separation

_SX: real = 2.50000000E-001

short-range exchange

HYB_MGGA_X_MN15

Minnesota MN15 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 4.40000000E-001

exact exchange

_CC000: real = 7.38522350E-002

CC000

_CC001: real = -8.39976156E-001

CC001

_CC002: real = -3.08266012E+000

CC002

_CC003: real = -1.02881285E+000

CC003

_CC004: real = -8.11697255E-001

CC004

_CC005: real = -6.34043870E-002

CC005

_CC010: real = 2.54805518E+000

CC010

_CC011: real = -5.03157891E+000

CC011

_CC012: real = 3.17021590E-001

CC012

_CC013: real = 2.98186821E+000

CC013

_CC014: real = -7.49503735E-001

CC014

_CC020: real = 2.31825661E-001

CC020

_CC021: real = 1.26196141E+000

CC021

_CC022: real = 1.66592081E+000

CC022

_CC023: real = 7.48330494E+000

CC023

_CC030: real = -2.54424572E+000

CC030

_CC031: real = 1.38472003E+000

CC031

_CC032: real = 6.90256989E+000

CC032

_CC100: real = 1.65739945E+000

CC100

_CC101: real = 2.98526709E+000

CC101

_CC102: real = 6.89391326E+000

CC102

_CC103: real = 2.48981399E+000

CC103

_CC104: real = 1.45472469E+000

CC104

_CC110: real = -5.05432407E+000

CC110

_CC111: real = 2.35273334E+000

CC111

_CC112: real = 1.29910413E+000

CC112

_CC113: real = 1.20316822E+000

CC113

_CC120: real = 1.21595877E-001

CC120

_CC121: real = 8.04834824E+000

CC121

_CC122: real = 2.19120366E+001

CC122

_CC200: real = -1.85233583E+000

CC200

_CC201: real = -3.47227350E+000

CC201

_CC202: real = -1.56459149E+000

CC202

_CC203: real = -2.29578769E+000

CC203

_CC210: real = 3.66648299E+000

CC210

_CC211: real = 1.08707464E+001

CC211

_CC212: real = 9.69669139E+000

CC212

_CC300: real = 6.30701064E-001

CC300

_CC301: real = -5.05825216E-001

CC301

_CC302: real = -3.56235453E+000

CC302

HYB_MGGA_X_MS2H

MS2 hybrid exchange of Sun, et al

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_X_MVSH

MVSh hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

HYB_MGGA_X_PJS18

Patra, Jana and Samal 2018, screened range-separated TM exchange

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.30000000E-001

Range separation parameter

HYB_MGGA_X_REVM06

Revised Minnesota M06 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 6.51139401E-001

_a0 parameter

_A1: real = -1.21449776E-001

_a1 parameter

_A10: real = 9.88674925E-001

_a10 parameter

_A11: real = -4.24371413E+000

_a11 parameter

_A2: real = -1.36704114E-001

_a2 parameter

_A3: real = 3.98721855E-001

_a3 parameter

_A4: real = 6.05674136E-001

_a4 parameter

_A5: real = -2.37973866E+000

_a5 parameter

_A6: real = -1.49209835E+000

_a6 parameter

_A7: real = 3.03147342E+000

_a7 parameter

_A8: real = 5.14963711E-001

_a8 parameter

_A9: real = 2.63375191E+000

_a9 parameter

_D0: real = -5.52394014E-002

_d0 parameter

_D1: real = 0.00000000E+000

_d1 parameter

_D2: real = -3.78263123E-003

_d2 parameter

_D3: real = 0.00000000E+000

_d3 parameter

_D4: real = 0.00000000E+000

_d4 parameter

_D5: real = 0.00000000E+000

_d5 parameter

_X: real = 4.04100000E-001

Fraction of exact exchange

HYB_MGGA_X_REVM11

Revised Minnesota M11 hybrid exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = -3.28886089E-001

a0 parameter

_A1: real = -8.38881505E+000

a1 parameter

_A10: real = 0.00000000E+000

a10 parameter

_A11: real = 0.00000000E+000

a11 parameter

_A2: real = 7.12389106E-001

a2 parameter

_A3: real = 3.61962130E+000

a3 parameter

_A4: real = 4.39417082E+000

a4 parameter

_A5: real = 5.04533456E+000

a5 parameter

_A6: real = 7.86670612E+000

a6 parameter

_A7: real = 0.00000000E+000

a7 parameter

_A8: real = 0.00000000E+000

a8 parameter

_A9: real = 0.00000000E+000

a9 parameter

_ALPHA: real = 1.00000000E+000

exact exchange

_B0: real = 1.10388609E+000

b0 parameter

_B1: real = 8.04763696E+000

b1 parameter

_B10: real = 0.00000000E+000

b10 parameter

_B11: real = 0.00000000E+000

b11 parameter

_B2: real = -7.35362477E-001

b2 parameter

_B3: real = -2.47352755E+000

b3 parameter

_B4: real = -4.73190604E+000

b4 parameter

_B5: real = -5.85025021E+000

b5 parameter

_B6: real = -7.50599753E+000

b6 parameter

_B7: real = 0.00000000E+000

b7 parameter

_B8: real = 0.00000000E+000

b8 parameter

_B9: real = 0.00000000E+000

b9 parameter

_BETA: real = -7.75000000E-001

short-range exchange

_OMEGA: real = 4.00000000E-001

range-separation

HYB_MGGA_X_REVSCAN0

revised SCAN hybrid exchange (SCAN0)

SCALE: real = 1.00000000E+000

Scales this functional

_EXX: real = 2.50000000E-001

fraction of exact exchange

HYB_MGGA_X_SCAN0

SCAN hybrid exchange (SCAN0)

SCALE: real = 1.00000000E+000

Scales this functional

_EXX: real = 2.50000000E-001

fraction of exact exchange

HYB_MGGA_X_TAU_HCTH

Hybrid version of tau-HCTH

SCALE: real = 1.00000000E+000

Scales this functional

_AX: real = 1.50000000E-001

Fraction of exact exchange

_CXL0: real = 8.67350000E-001

Local exchange, u^0 coefficient

_CXL1: real = 3.00800000E-001

Local exchange, u^1 coefficient

_CXL2: real = 1.22080000E+000

Local exchange, u^2 coefficient

_CXL3: real = 1.57400000E-001

Local exchange, u^3 coefficient

_CXNL0: real = -2.30000000E-003

Non-local exchange, u^0 coefficient

_CXNL1: real = -2.84900000E-001

Non-local exchange, u^1 coefficient

_CXNL2: real = 5.41460000E+000

Non-local exchange, u^2 coefficient

_CXNL3: real = -1.09090000E+001

Non-local exchange, u^3 coefficient

KE_GGA

Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.

FUNCTIONAL: enum = LLP

Usage: FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)

Valid values:

• OL1 Uses first Ou-Yang and Levy functional, currently not producing correct results

• OL2 Uses second Ou-Yang and Levy functional, currently not producing correct results

• LLP Uses Lee, Lee, and Parr functional

• PW86 Uses Perdew and Wang’s 1986 functional

• PW91 Uses Perdew and Wang’s 1991 functional

• LC Uses Lembarki and Chermette functional

• T92 Uses Thakkar functional

• PBE Uses the 1996 functional of Perdew, Burke and Ernzerhof

Which one of the KE_GGA functionals should be used

LDA_C_1D_CSC

Casula, Sorella & Senatore

BETA: real = 1.00000000E+000

Screening parameter

INTERACTION: real = 1.00000000E+000

0 (exponentially screened) | 1 (soft-Coulomb)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_1D_LOOS

P-F Loos correlation LDA

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_2D_AMGB

AMGB (for 2D systems)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_2D_PRM

PRM (for 2D systems)

N: real = 2.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_BR78

Brual & Rothstein 78

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -2.89383072E-002

a parameter

_B: real = 2.83884793E-001

b parameter

LDA_C_CHACHIYO

Chachiyo simple 2 parameter correlation

SCALE: real = 1.00000000E+000

Scales this functional

_AF: real = -7.77267500E-003

af parameter

_AP: real = -1.55453500E-002

ap parameter

_BF: real = 2.74203609E+001

bf parameter

_BP: real = 2.04562557E+001

bp parameter

_CF: real = 2.74203609E+001

cf parameter

_CP: real = 2.04562557E+001

cp parameter

LDA_C_CHACHIYO_MOD

Chachiyo simple 2 parameter correlation with modified spin scaling

SCALE: real = 1.00000000E+000

Scales this functional

_AF: real = -7.77267500E-003

af parameter

_AP: real = -1.55453500E-002

ap parameter

_BF: real = 2.74203609E+001

bf parameter

_BP: real = 2.04562557E+001

bp parameter

_CF: real = 2.74203609E+001

cf parameter

_CP: real = 2.04562557E+001

cp parameter

LDA_C_GK72

Gordon and Kim 1972

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_GL

Gunnarson & Lundqvist

SCALE: real = 1.00000000E+000

Scales this functional

_C0: real = 3.33000000E-002

c0 parameter

_C1: real = 2.03000000E-002

c1 parameter

_R0: real = 1.14000000E+001

r0 parameter

_R1: real = 1.59000000E+001

r1 parameter

LDA_C_GOMBAS

Gombas

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_HL

Hedin & Lundqvist

SCALE: real = 1.00000000E+000

Scales this functional

_C0: real = 2.25000000E-002

c0 parameter

_C1: real = 2.25000000E-002

c1 parameter

_R0: real = 2.10000000E+001

r0 parameter

_R1: real = 2.10000000E+001

r1 parameter

LDA_C_KARASIEV

Karasiev reparameterization of Chachiyo

SCALE: real = 1.00000000E+000

Scales this functional

_AF: real = -7.77267500E-003

af parameter

_AP: real = -1.55453500E-002

ap parameter

_BF: real = 2.83559732E+001

bf parameter

_BP: real = 2.17392245E+001

bp parameter

_CF: real = 2.74203609E+001

cf parameter

_CP: real = 2.04562557E+001

cp parameter

LDA_C_KARASIEV_MOD

Karasiev reparameterization of Chachiyo

SCALE: real = 1.00000000E+000

Scales this functional

_AF: real = -7.77267500E-003

af parameter

_AP: real = -1.55453500E-002

ap parameter

_BF: real = 2.83559732E+001

bf parameter

_BP: real = 2.17392245E+001

bp parameter

_CF: real = 2.74203609E+001

cf parameter

_CP: real = 2.04562557E+001

cp parameter

LDA_C_LP96

Liu-Parr correlation

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = -6.03000000E-002

C1 parameter

_C2: real = 1.75000000E-002

C2 parameter

_C3: real = -5.30000000E-004

C3 parameter

LDA_C_MCWEENY

McWeeny 76

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -2.10573826E-001

a parameter

_B: real = 2.03245857E+000

b parameter

LDA_C_ML1

Modified LSD (version 1) of Proynov and Salahub

SCALE: real = 1.00000000E+000

Scales this functional

_FC: real = 2.02600000E-001

fc

_Q: real = 8.40000000E-002

q

LDA_C_ML2

Modified LSD (version 2) of Proynov and Salahub

SCALE: real = 1.00000000E+000

Scales this functional

_FC: real = 2.66000000E-001

fc

_Q: real = 5.00000000E-001

q

LDA_C_OB_PW

Ortiz & Ballone (PW parametrization)

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 2.64810000E-002

alpha10

_ALPHA1_1: real = 2.24650000E-002

alpha11

_ALPHA1_2: real = 1.11250000E-001

alpha12

_A_0: real = 3.10910000E-002

a0

_A_1: real = 1.55450000E-002

a1

_A_2: real = 1.68870000E-002

a2

_BETA1_0: real = 7.59570000E+000

beta10

_BETA1_1: real = 1.41189000E+001

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 3.58760000E+000

beta20

_BETA2_1: real = 6.19770000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = -4.66470000E-001

beta30

_BETA3_1: real = -5.60430000E-001

beta31

_BETA3_2: real = 8.80260000E-001

beta32

_BETA4_0: real = 1.33540000E-001

beta40

_BETA4_1: real = 1.13130000E-001

beta41

_BETA4_2: real = 4.96710000E-001

beta42

_FZ20: real = 1.70992100E+000

fz20

_PP_0: real = 1.00000000E+000

pp0

_PP_1: real = 1.00000000E+000

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_OB_PZ

Ortiz & Ballone (PZ parametrization)

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 3.10910000E-002

a0 parameter

_A1: real = 1.55450000E-002

a1 parameter

_B0: real = -4.66440000E-002

b0 parameter

_B1: real = -2.55990000E-002

b1 parameter

_BETA10: real = 5.63710000E-001

beta10 parameter

_BETA11: real = 1.11846000E+000

beta11 parameter

_BETA20: real = 2.73580000E-001

beta20 parameter

_BETA21: real = 1.87970000E-001

beta21 parameter

_C0: real = 4.19000000E-003

c0 parameter

_C1: real = 3.29000000E-003

c1 parameter

_D0: real = -9.83000000E-003

d0 parameter

_D1: real = -3.00000000E-003

d1 parameter

_GAMMA0: real = -1.03756000E-001

gamma0 parameter

_GAMMA1: real = -6.59510000E-002

gamma1 parameter

LDA_C_OW

Optimized Wigner

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -9.34969508E-002

a parameter

_B: real = 1.77750857E+000

b parameter

LDA_C_OW_LYP

Wigner with corresponding LYP parameters

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -8.74178715E-002

a parameter

_B: real = 1.77750857E+000

b parameter

LDA_C_PK09

Proynov and Kong 2009

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_PMGB06

Long-range LDA correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.00000000E-001

screening parameter

LDA_C_PW

Perdew & Wang

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 2.13700000E-001

alpha10

_ALPHA1_1: real = 2.05480000E-001

alpha11

_ALPHA1_2: real = 1.11250000E-001

alpha12

_A_0: real = 3.10910000E-002

a0

_A_1: real = 1.55450000E-002

a1

_A_2: real = 1.68870000E-002

a2

_BETA1_0: real = 7.59570000E+000

beta10

_BETA1_1: real = 1.41189000E+001

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 3.58760000E+000

beta20

_BETA2_1: real = 6.19770000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = 1.63820000E+000

beta30

_BETA3_1: real = 3.36620000E+000

beta31

_BETA3_2: real = 8.80260000E-001

beta32

_BETA4_0: real = 4.92940000E-001

beta40

_BETA4_1: real = 6.25170000E-001

beta41

_BETA4_2: real = 4.96710000E-001

beta42

_FZ20: real = 1.70992100E+000

fz20

_PP_0: real = 1.00000000E+000

pp0

_PP_1: real = 1.00000000E+000

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_PW_MOD

Perdew & Wang (modified)

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 2.13700000E-001

alpha10

_ALPHA1_1: real = 2.05480000E-001

alpha11

_ALPHA1_2: real = 1.11250000E-001

alpha12

_A_0: real = 3.10907000E-002

a0

_A_1: real = 1.55453500E-002

a1

_A_2: real = 1.68869000E-002

a2

_BETA1_0: real = 7.59570000E+000

beta10

_BETA1_1: real = 1.41189000E+001

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 3.58760000E+000

beta20

_BETA2_1: real = 6.19770000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = 1.63820000E+000

beta30

_BETA3_1: real = 3.36620000E+000

beta31

_BETA3_2: real = 8.80260000E-001

beta32

_BETA4_0: real = 4.92940000E-001

beta40

_BETA4_1: real = 6.25170000E-001

beta41

_BETA4_2: real = 4.96710000E-001

beta42

_FZ20: real = 1.70992093E+000

fz20

_PP_0: real = 1.00000000E+000

pp0

_PP_1: real = 1.00000000E+000

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_PW_RPA

Perdew & Wang (fit to the RPA energy)

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 8.24770000E-002

alpha10

_ALPHA1_1: real = 3.53740000E-002

alpha11

_ALPHA1_2: real = 2.88290000E-002

alpha12

_A_0: real = 3.10910000E-002

a0

_A_1: real = 1.55450000E-002

a1

_A_2: real = 1.68870000E-002

a2

_BETA1_0: real = 5.14860000E+000

beta10

_BETA1_1: real = 6.48690000E+000

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 1.64830000E+000

beta20

_BETA2_1: real = 1.30830000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = 2.36470000E-001

beta30

_BETA3_1: real = 1.51800000E-001

beta31

_BETA3_2: real = 4.79900000E-001

beta32

_BETA4_0: real = 2.06140000E-001

beta40

_BETA4_1: real = 8.23490000E-002

beta41

_BETA4_2: real = 1.22790000E-001

beta42

_FZ20: real = 1.70992100E+000

fz20

_PP_0: real = 7.50000000E-001

pp0

_PP_1: real = 7.50000000E-001

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_PZ

Perdew & Zunger

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 3.11000000E-002

a0 parameter

_A1: real = 1.55500000E-002

a1 parameter

_B0: real = -4.80000000E-002

b0 parameter

_B1: real = -2.69000000E-002

b1 parameter

_BETA10: real = 1.05290000E+000

beta10 parameter

_BETA11: real = 1.39810000E+000

beta11 parameter

_BETA20: real = 3.33400000E-001

beta20 parameter

_BETA21: real = 2.61100000E-001

beta21 parameter

_C0: real = 2.00000000E-003

c0 parameter

_C1: real = 7.00000000E-004

c1 parameter

_D0: real = -1.16000000E-002

d0 parameter

_D1: real = -4.80000000E-003

d1 parameter

_GAMMA0: real = -1.42300000E-001

gamma0 parameter

_GAMMA1: real = -8.43000000E-002

gamma1 parameter

LDA_C_PZ_MOD

Perdew & Zunger (Modified)

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 3.11000000E-002

a0 parameter

_A1: real = 1.55500000E-002

a1 parameter

_B0: real = -4.80000000E-002

b0 parameter

_B1: real = -2.69000000E-002

b1 parameter

_BETA10: real = 1.05290000E+000

beta10 parameter

_BETA11: real = 1.39810000E+000

beta11 parameter

_BETA20: real = 3.33400000E-001

beta20 parameter

_BETA21: real = 2.61100000E-001

beta21 parameter

_C0: real = 2.01915194E-003

c0 parameter

_C1: real = 6.92551213E-004

c1 parameter

_D0: real = -1.16320664E-002

d0 parameter

_D1: real = -4.80126354E-003

d1 parameter

_GAMMA0: real = -1.42300000E-001

gamma0 parameter

_GAMMA1: real = -8.43000000E-002

gamma1 parameter

LDA_C_RC04

Ragot-Cortona

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_RPA

Random Phase Approximation (RPA)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_RPW92

Ruggeri, Rios, and Alavi restricted fit

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 2.13700000E-001

alpha10

_ALPHA1_1: real = 2.66529000E-001

alpha11

_ALPHA1_2: real = 1.11250000E-001

alpha12

_A_0: real = 3.10907000E-002

a0

_A_1: real = 1.55453500E-002

a1

_A_2: real = 1.68869000E-002

a2

_BETA1_0: real = 7.59570000E+000

beta10

_BETA1_1: real = 1.41189000E+001

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 3.58760000E+000

beta20

_BETA2_1: real = 6.19770000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = 1.63820000E+000

beta30

_BETA3_1: real = 4.86059000E+000

beta31

_BETA3_2: real = 8.80260000E-001

beta32

_BETA4_0: real = 4.92940000E-001

beta40

_BETA4_1: real = 7.50188000E-001

beta41

_BETA4_2: real = 4.96710000E-001

beta42

_FZ20: real = 1.70992093E+000

fz20

_PP_0: real = 1.00000000E+000

pp0

_PP_1: real = 1.00000000E+000

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_UPW92

Ruggeri, Rios, and Alavi unrestricted fit

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA1_0: real = 2.27012000E-001

alpha10

_ALPHA1_1: real = 2.64193000E-001

alpha11

_ALPHA1_2: real = 1.11250000E-001

alpha12

_A_0: real = 3.10907000E-002

a0

_A_1: real = 1.55453500E-002

a1

_A_2: real = 1.68869000E-002

a2

_BETA1_0: real = 7.59570000E+000

beta10

_BETA1_1: real = 1.41189000E+001

beta11

_BETA1_2: real = 1.03570000E+001

beta12

_BETA2_0: real = 3.58760000E+000

beta20

_BETA2_1: real = 6.19770000E+000

beta21

_BETA2_2: real = 3.62310000E+000

beta22

_BETA3_0: real = 1.76522000E+000

beta30

_BETA3_1: real = 4.78287000E+000

beta31

_BETA3_2: real = 8.80260000E-001

beta32

_BETA4_0: real = 5.23918000E-001

beta40

_BETA4_1: real = 7.50424000E-001

beta41

_BETA4_2: real = 4.96710000E-001

beta42

_FZ20: real = 1.70992093E+000

fz20

_PP_0: real = 1.00000000E+000

pp0

_PP_1: real = 1.00000000E+000

pp1

_PP_2: real = 1.00000000E+000

pp2

LDA_C_VBH

von Barth & Hedin

SCALE: real = 1.00000000E+000

Scales this functional

_C0: real = 2.52000000E-002

c0 parameter

_C1: real = 1.27000000E-002

c1 parameter

_R0: real = 3.00000000E+001

r0 parameter

_R1: real = 7.50000000E+001

r1 parameter

LDA_C_VWN

Vosko, Wilk & Nusair (VWN5)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_VWN_1

Vosko, Wilk & Nusair (VWN1)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_VWN_2

Vosko, Wilk & Nusair (VWN2)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_VWN_3

Vosko, Wilk & Nusair (VWN3)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_VWN_4

Vosko, Wilk & Nusair (VWN4)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_VWN_RPA

Vosko, Wilk & Nusair (VWN5_RPA)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_W20

Xie, Wu, and Zhao interpolation ansatz without fitting parameters

SCALE: real = 1.00000000E+000

Scales this functional

LDA_C_WIGNER

Wigner

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -4.40000000E-001

a parameter

_B: real = 7.80000000E+000

b parameter

LDA_C_XALPHA

Slater’s Xalpha

ALPHA: real = 1.00000000E+000

X-alpha multiplicative parameter

SCALE: real = 1.00000000E+000

Scales this functional

LDA_HOLE_T_C_LR

LDA exchange hole model in truncated coulomb potential

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

Defines cutoff for lower integration boundary

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

LDA_K_GDS08_WORKER

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 8.60000000E-001

linear term

_B: real = 2.24000000E-001

term proportional to the logarithm of the density

_C: real = 0.00000000E+000

term proportional to the square of the logarithm

LDA_K_LP

Lee and Parr Gaussian ansatz for the kinetic energy

SCALE: real = 1.00000000E+000

Scales this functional

LDA_K_LP96

Liu-Parr kinetic

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 3.77700000E-002

C1 parameter

_C2: real = -1.00200000E-002

C2 parameter

_C3: real = 3.90000000E-004

C3 parameter

LDA_K_TF

Thomas-Fermi kinetic energy

SCALE: real = 1.00000000E+000

Scales this functional

LDA_K_ZLP

Wigner including kinetic energy contribution

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X

Slater exchange

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_1D_EHWLRG_1

LDA constructed from slab-like systems of 1 electron

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_1D_EHWLRG_2

LDA constructed from slab-like systems of 2 electrons

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_1D_EHWLRG_3

LDA constructed from slab-like systems of 3 electrons

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_CORRKSDT

Corrected KSDT by Karasiev, Dufty and Trickey

SCALE: real = 1.00000000E+000

Scales this functional

T: real = 0.00000000E+000

Temperature

LDA_XC_GDSMFB

Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz

SCALE: real = 1.00000000E+000

Scales this functional

T: real = 0.00000000E+000

Temperature

LDA_XC_KSDT

Karasiev, Sjostrom, Dufty & Trickey

SCALE: real = 1.00000000E+000

Scales this functional

T: real = 0.00000000E+000

Temperature

LDA_XC_LP_A

Lee-Parr reparametrization A

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -5.35114333E-001

a parameter

_B: real = 0.00000000E+000

b parameter

LDA_XC_LP_B

Lee-Parr reparametrization B

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = -5.62037545E-001

a parameter

_B: real = 1.36396462E-002

b parameter

LDA_XC_TETER93

Teter 93

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_TIH

Neural network LDA from Tozer et al

SCALE: real = 1.00000000E+000

Scales this functional

LDA_XC_ZLP

Zhao, Levy & Parr, Eq. (20)

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_1D_EXPONENTIAL

Exchange in 1D for an exponentially screened interaction

BETA: real = 1.00000000E+000

Parameter of the exponential

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_1D_SOFT

Exchange in 1D for an soft-Coulomb interaction

BETA: real = 1.00000000E+000

Parameter of the exponential

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_2D

Slater exchange

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_ERF

Short-range LDA exchange with error function kernel (erfc)

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.00000000E-001

screening parameter

LDA_X_RAE

Rae self-energy corrected exchange

N: real = 1.00000000E+000

Number of electrons

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_REL

Slater exchange with relativistic corrections

SCALE: real = 1.00000000E+000

Scales this functional

LDA_X_SLOC

simple local model for Slater potential

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.67000000E+000

Prefactor

_B: real = 3.00000000E-001

Exponent

LDA_X_YUKAWA

Short-range LDA exchange with Yukawa attenuation

SCALE: real = 1.00000000E+000

Scales this functional

_OMEGA: real = 3.00000000E-001

screening parameter

LYP

Uses the LYP functional

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

LYP_ADIABATIC

Uses the LYP correlation functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000

Defines the parameter of the adiabatic curve.

MGGA_C_B88

Meta-GGA correlation by Becke

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_B94

Becke 1994 meta-GGA correlation

SCALE: real = 1.00000000E+000

Scales this functional

_CAB: real = 6.30000000E-001

cab

_CSS: real = 8.80000000E-001

css

_GAMMA: real = 1.00000000E+000

gamma

MGGA_C_BC95

Becke correlation 95

SCALE: real = 1.00000000E+000

Scales this functional

_COPP: real = 3.10000000E-003

Opposite spin

_CSS: real = 3.80000000E-002

Parallel spin

MGGA_C_CC

Self-interaction corrected correlation functional by Schmidt et al

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_CCALDA

Iso-orbital corrected LDA correlation by Lebeda et al

SCALE: real = 1.00000000E+000

Scales this functional

_C: real = 1.00000000E+004

c

MGGA_C_CS

Colle and Salvetti

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_DLDF

Dispersionless Density Functional

SCALE: real = 1.00000000E+000

Scales this functional

_CAB0: real = 1.00000000E+000

cab0

_CAB1: real = 5.95153080E+000

cab1

_CAB2: real = -1.11602877E+001

cab2

_CAB3: real = 0.00000000E+000

cab3

_CAB4: real = 0.00000000E+000

cab4

_CSS0: real = 1.00000000E+000

css0

_CSS1: real = -2.59608970E+000

css1

_CSS2: real = 2.22337930E+000

css2

_CSS3: real = 0.00000000E+000

css3

_CSS4: real = 0.00000000E+000

css4

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_HLTAPW

Half-and-half meta-LDAized PW correlation by Lehtola and Marques

SCALE: real = 1.00000000E+000

Scales this functional

_LTAFRAC: real = 5.00000000E-001

Fraction of LTA density

MGGA_C_KCIS

Krieger, Chen, Iafrate, and Savin

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_KCISK

Krieger, Chen, and Kurth

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_M05

Minnesota M05 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_CAB0: real = 1.00000000E+000

cab0

_CAB1: real = 3.78569000E+000

cab1

_CAB2: real = -1.41526100E+001

cab2

_CAB3: real = -7.46589000E+000

cab3

_CAB4: real = 1.79449100E+001

cab4

_CSS0: real = 1.00000000E+000

css0

_CSS1: real = 3.77344000E+000

css1

_CSS2: real = -2.60446300E+001

css2

_CSS3: real = 3.06991300E+001

css3

_CSS4: real = -9.22695000E+000

css4

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M05_2X

Minnesota M05-2X correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_CAB0: real = 1.00000000E+000

cab0

_CAB1: real = 1.09297000E+000

cab1

_CAB2: real = -3.79171000E+000

cab2

_CAB3: real = 2.82810000E+000

cab3

_CAB4: real = -1.05890900E+001

cab4

_CSS0: real = 1.00000000E+000

css0

_CSS1: real = -3.05430000E+000

css1

_CSS2: real = 7.61854000E+000

css2

_CSS3: real = 1.47665000E+000

css3

_CSS4: real = -1.19236500E+001

css4

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M06

Minnesota M06 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 3.74153900E+000

cab0

_CAB1: real = 2.18709800E+002

cab1

_CAB2: real = -4.53125200E+002

cab2

_CAB3: real = 2.93647900E+002

cab3

_CAB4: real = -6.28747000E+001

cab4

_CSS0: real = 5.09405500E-001

css0

_CSS1: real = -1.49108500E+000

css1

_CSS2: real = 1.72392200E+001

css2

_CSS3: real = -3.85901800E+001

css3

_CSS4: real = 2.84504400E+001

css4

_DAB0: real = -2.74153900E+000

dab0

_DAB1: real = -6.72011300E-001

dab1

_DAB2: real = -7.93268800E-002

dab2

_DAB3: real = 1.91868100E-003

dab3

_DAB4: real = -2.03290200E-003

dab4

_DAB5: real = 0.00000000E+000

dab5

_DSS0: real = 4.90594500E-001

dss0

_DSS1: real = -1.43734800E-001

dss1

_DSS2: real = 2.35782400E-001

dss2

_DSS3: real = 1.87101500E-003

dss3

_DSS4: real = -3.78896300E-003

dss4

_DSS5: real = 0.00000000E+000

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M06_2X

Minnesota M06-2X correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 8.83359600E-001

cab0

_CAB1: real = 3.35797200E+001

cab1

_CAB2: real = -7.04354800E+001

cab2

_CAB3: real = 4.97827100E+001

cab3

_CAB4: real = -1.85289100E+001

cab4

_CSS0: real = 3.09785500E-001

css0

_CSS1: real = -5.52864200E+000

css1

_CSS2: real = 1.34742000E+001

css2

_CSS3: real = -3.21362300E+001

css3

_CSS4: real = 2.84674200E+001

css4

_DAB0: real = 1.16640400E-001

dab0

_DAB1: real = -9.12084700E-002

dab1

_DAB2: real = -6.72618900E-002

dab2

_DAB3: real = 6.72058000E-005

dab3

_DAB4: real = 8.44801100E-004

dab4

_DAB5: real = 0.00000000E+000

dab5

_DSS0: real = 6.90214500E-001

dss0

_DSS1: real = 9.84720400E-002

dss1

_DSS2: real = 2.21479700E-001

dss2

_DSS3: real = -1.96826400E-003

dss3

_DSS4: real = -6.77547900E-003

dss4

_DSS5: real = 0.00000000E+000

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M06_HF

Minnesota M06-HF correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 1.67463400E+000

cab0

_CAB1: real = 5.73201700E+001

cab1

_CAB2: real = 5.95541600E+001

cab2

_CAB3: real = -2.31100700E+002

cab3

_CAB4: real = 1.25519900E+002

cab4

_CSS0: real = 1.02325400E-001

css0

_CSS1: real = -2.45378300E+000

css1

_CSS2: real = 2.91318000E+001

css2

_CSS3: real = -3.49435800E+001

css3

_CSS4: real = 2.31595500E+001

css4

_DAB0: real = -6.74633800E-001

dab0

_DAB1: real = -1.53400200E-001

dab1

_DAB2: real = -9.02152100E-002

dab2

_DAB3: real = -1.29203700E-003

dab3

_DAB4: real = -2.35298300E-004

dab4

_DAB5: real = 0.00000000E+000

dab5

_DSS0: real = 8.97674600E-001

dss0

_DSS1: real = -2.34583000E-001

dss1

_DSS2: real = 2.36817300E-001

dss2

_DSS3: real = -9.91389000E-004

dss3

_DSS4: real = -1.14616500E-002

dss4

_DSS5: real = 0.00000000E+000

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M06_L

Minnesota M06-L correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 6.04237400E-001

cab0

_CAB1: real = 1.77678300E+002

cab1

_CAB2: real = -2.51325200E+002

cab2

_CAB3: real = 7.63517300E+001

cab3

_CAB4: real = -1.25569900E+001

cab4

_CSS0: real = 5.34946600E-001

css0

_CSS1: real = 5.39662000E-001

css1

_CSS2: real = -3.16121700E+001

css2

_CSS3: real = 5.14959200E+001

css3

_CSS4: real = -2.91961300E+001

css4

_DAB0: real = 3.95762600E-001

dab0

_DAB1: real = -5.61454600E-001

dab1

_DAB2: real = 1.40396300E-002

dab2

_DAB3: real = 9.83144200E-004

dab3

_DAB4: real = -3.57717600E-003

dab4

_DAB5: real = 0.00000000E+000

dab5

_DSS0: real = 4.65053400E-001

dss0

_DSS1: real = 1.61758900E-001

dss1

_DSS2: real = 1.83365700E-001

dss2

_DSS3: real = 4.69210000E-004

dss3

_DSS4: real = -4.99057300E-003

dss4

_DSS5: real = 0.00000000E+000

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M06_SX

Minnesota M06-SX correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 1.63738167E-001

cab0

_CAB1: real = -4.36481171E-001

cab1

_CAB2: real = -1.90232628E+000

cab2

_CAB3: real = -1.42432903E+000

cab3

_CAB4: real = -9.05909137E-001

cab4

_CSS0: real = 1.17575011E+000

css0

_CSS1: real = 6.58083497E-001

css1

_CSS2: real = -2.78913775E+000

css2

_CSS3: real = -1.18597602E+000

css3

_CSS4: real = 1.16439928E+000

css4

_DAB0: real = 7.40594620E-001

dab0

_DAB1: real = 1.23306511E-002

dab1

_DAB2: real = -1.88253422E-002

dab2

_DAB3: real = 0.00000000E+000

dab3

_DAB4: real = 0.00000000E+000

dab4

_DAB5: real = 4.87276242E-004

dab5

_DSS0: real = 8.17322574E-002

dss0

_DSS1: real = -2.88531086E-002

dss1

_DSS2: real = 9.05917735E-002

dss2

_DSS3: real = 0.00000000E+000

dss3

_DSS4: real = 0.00000000E+000

dss4

_DSS5: real = -4.86297499E-004

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_M08_HX

Minnesota M08 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0

_A1: real = -4.06613870E-001

a1

_A10: real = -1.12974030E+002

a10

_A11: real = 3.36293120E+002

a11

_A2: real = -3.32325300E+000

a2

_A3: real = 1.55409800E+000

a3

_A4: real = 4.42480330E+001

a4

_A5: real = -8.43519300E+001

a5

_A6: real = -1.19555810E+002

a6

_A7: real = 3.91470810E+002

a7

_A8: real = 1.83638510E+002

a8

_A9: real = -6.32682230E+002

a9

_B0: real = 1.38123340E+000

b0

_B1: real = -2.46838060E+000

b1

_B10: real = -4.34308130E+002

b10

_B11: real = 5.66279640E+001

b11

_B2: real = -1.19015010E+001

b2

_B3: real = -5.41126670E+001

b3

_B4: real = 1.00558460E+001

b4

_B5: real = 1.48006870E+002

b5

_B6: real = 1.15614200E+002

b6

_B7: real = 2.55918150E+002

b7

_B8: real = 2.13207720E+002

b8

_B9: real = -4.84120670E+002

b9

MGGA_C_M08_SO

Minnesota M08-SO correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0

_A1: real = 0.00000000E+000

a1

_A10: real = -1.96384250E+002

a10

_A11: real = 1.18814590E+002

a11

_A2: real = -3.99808860E+000

a2

_A3: real = 1.29823400E+001

a3

_A4: real = 1.01175070E+002

a4

_A5: real = -8.95419840E+001

a5

_A6: real = -3.56402420E+002

a6

_A7: real = 2.06988030E+002

a7

_A8: real = 4.60377800E+002

a8

_A9: real = -2.45105590E+002

a9

_B0: real = 1.00000000E+000

b0

_B1: real = -4.41174030E+000

b1

_B10: real = 5.66763000E+001

b10

_B11: real = 3.16737460E+002

b11

_B2: real = -6.41286220E+000

b2

_B3: real = 4.75836350E+001

b3

_B4: real = 1.86300530E+002

b4

_B5: real = -1.28007840E+002

b5

_B6: real = -5.53852580E+002

b6

_B7: real = 1.38737270E+002

b7

_B8: real = 4.16465370E+002

b8

_B9: real = -2.66265770E+002

b9

MGGA_C_M11

Minnesota M11 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0

_A1: real = 0.00000000E+000

a1

_A10: real = -9.18410670E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = -3.89332500E+000

a2

_A3: real = -2.16884550E+000

a3

_A4: real = 9.34972000E+000

a4

_A5: real = -1.98451400E+001

a5

_A6: real = 2.34552530E+000

a6

_A7: real = 7.92465130E+001

a7

_A8: real = 9.60427570E+000

a8

_A9: real = -6.78567190E+001

a9

_B0: real = 7.22397980E-001

b0

_B1: real = 4.37305640E-001

b1

_B10: real = -1.14598680E+002

b10

_B11: real = 0.00000000E+000

b11

_B2: real = -1.60888090E+001

b2

_B3: real = -6.55424370E+001

b3

_B4: real = 3.20572300E+001

b4

_B5: real = 1.86178880E+002

b5

_B6: real = 2.04834680E+001

b6

_B7: real = -7.08537390E+001

b7

_B8: real = 4.44839150E+001

b8

_B9: real = -9.44847470E+001

b9

MGGA_C_M11_L

Minnesota M11-L correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0

_A1: real = 0.00000000E+000

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = 2.75088000E+000

a2

_A3: real = -1.56228700E+001

a3

_A4: real = 9.36338100E+000

a4

_A5: real = 2.14102400E+001

a5

_A6: real = -1.42497500E+001

a6

_A7: real = -1.13471200E+001

a7

_A8: real = 1.02236500E+001

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 1.00000000E+000

b0

_B1: real = -9.08206000E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = 6.13468200E+000

b2

_B3: real = -1.33321600E+001

b3

_B4: real = -1.46411500E+001

b4

_B5: real = 1.71314300E+001

b5

_B6: real = 2.48073800E+000

b6

_B7: real = -1.00703600E+001

b7

_B8: real = -1.11752100E-001

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_MN12_L

Minnesota MN12-L correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 8.84461000E-001

a0

_A1: real = -2.20227900E-001

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = 5.70137200E+000

a2

_A3: real = -2.56237800E+000

a3

_A4: real = -9.64682700E-001

a4

_A5: real = 1.98218300E-001

a5

_A6: real = 1.01997600E+001

a6

_A7: real = 9.78935200E-001

a7

_A8: real = -1.51272200E+000

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 5.32394800E-001

b0

_B1: real = -5.83190900E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = 3.88238600E+000

b2

_B3: real = 5.87848800E+000

b3

_B4: real = 1.49322800E+001

b4

_B5: real = -1.37463600E+001

b5

_B6: real = -8.49232700E+000

b6

_B7: real = -2.48654800E+000

b7

_B8: real = -1.82234600E+001

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_MN12_SX

Minnesota MN12-SX correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 7.17116100E-001

a0

_A1: real = -2.38091400E+000

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = 5.79356500E+000

a2

_A3: real = -1.24362400E+000

a3

_A4: real = 1.36492000E+001

a4

_A5: real = -2.11081200E+001

a5

_A6: real = -1.59876700E+001

a6

_A7: real = 1.42920800E+001

a7

_A8: real = 6.14919100E+000

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 4.66369900E-001

b0

_B1: real = -9.11068500E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = 8.70505100E+000

b2

_B3: real = -1.81394900E+000

b3

_B4: real = -4.14721100E-001

b4

_B5: real = -1.02152700E+001

b5

_B6: real = 8.24027000E-001

b6

_B7: real = 4.99381500E+000

b7

_B8: real = -2.56393000E+001

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_MN15

Minnesota MN15 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.09325075E+000

a0

_A1: real = -2.69735037E-001

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = 6.36899761E+000

a2

_A3: real = -2.45337101E-001

a3

_A4: real = -1.58710344E+000

a4

_A5: real = 1.24698862E-001

a5

_A6: real = 1.60581986E+000

a6

_A7: real = 4.66206031E-001

a7

_A8: real = 3.48497865E+000

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 1.42742499E+000

b0

_B1: real = -3.57883682E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = 7.39872755E+000

b2

_B3: real = 3.92781056E+000

b3

_B4: real = 2.78980464E+000

b4

_B5: real = 4.98832046E+000

b5

_B6: real = 3.07946432E+000

b6

_B7: real = 3.52163686E+000

b7

_B8: real = 4.76967199E+000

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_MN15_L

Minnesota MN15-L correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 9.52058087E-001

a0

_A1: real = -7.56954364E-001

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = 5.67739609E+000

a2

_A3: real = -5.01710478E+000

a3

_A4: real = -5.10654071E+000

a4

_A5: real = -4.81205333E+000

a5

_A6: real = 3.39764009E+000

a6

_A7: real = 1.98004152E+000

a7

_A8: real = 1.01231046E+001

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 8.19504932E-001

b0

_B1: real = -7.68935891E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = -7.05326630E-001

b2

_B3: real = -6.00096421E-001

b3

_B4: real = 1.10333253E+001

b4

_B5: real = 5.86196934E+000

b5

_B6: real = 8.91386547E+000

b6

_B7: real = 5.74529876E+000

b7

_B8: real = 4.25488084E+000

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_PKZB

Perdew, Kurth, Zupan, and Blaha

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_R2SCAN

Re-regularized SCAN correlation by Furness et al

SCALE: real = 1.00000000E+000

Scales this functional

_ETA: real = 1.00000000E-003

Regularization parameter

MGGA_C_R2SCAN01

Re-regularized SCAN correlation with larger value for eta

SCALE: real = 1.00000000E+000

Scales this functional

_ETA: real = 1.00000000E-002

Regularization parameter

MGGA_C_R2SCANL

Deorbitalized re-regularized SCAN (r2SCAN-L) correlation

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

pc07 a

_B: real = 2.58304000E-001

pc07 b

MGGA_C_REVM06

Revised Minnesota M06 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 1.22240160E+000

cab0

_CAB1: real = 6.61390734E-001

cab1

_CAB2: real = -1.88458104E+000

cab2

_CAB3: real = -2.78036057E+000

cab3

_CAB4: real = -3.06857934E+000

cab4

_CSS0: real = 9.01722458E-001

css0

_CSS1: real = 2.07999183E-001

css1

_CSS2: real = -1.82374756E+000

css2

_CSS3: real = -1.38443043E+000

css3

_CSS4: real = -4.42325338E-001

css4

_DAB0: real = -3.39066672E-001

dab0

_DAB1: real = 3.79015638E-003

dab1

_DAB2: real = -2.76248598E-002

dab2

_DAB3: real = 0.00000000E+000

dab3

_DAB4: real = 0.00000000E+000

dab4

_DAB5: real = 4.07628516E-004

dab5

_DSS0: real = -1.46709590E-001

dss0

_DSS1: real = -1.83218701E-004

dss1

_DSS2: real = 8.48437243E-002

dss2

_DSS3: real = 0.00000000E+000

dss3

_DSS4: real = 0.00000000E+000

dss4

_DSS5: real = 2.28067717E-004

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_REVM06_L

Minnesota revM06-L correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_AB: real = 3.04966000E-003

alpha_ab

_ALPHA_SS: real = 5.15088000E-003

alpha_ss

_CAB0: real = 3.44360696E-001

cab0

_CAB1: real = -5.57080242E-001

cab1

_CAB2: real = -2.00982116E+000

cab2

_CAB3: real = -1.85764189E+000

cab3

_CAB4: real = -1.07663986E+000

cab4

_CSS0: real = 1.22765975E+000

css0

_CSS1: real = 8.55201283E-001

css1

_CSS2: real = -3.11334668E+000

css2

_CSS3: real = -2.23967803E+000

css3

_CSS4: real = 3.54638962E-001

css4

_DAB0: real = 4.00714600E-001

dab0

_DAB1: real = 1.57965690E-002

dab1

_DAB2: real = -3.26809840E-002

dab2

_DAB3: real = 0.00000000E+000

dab3

_DAB4: real = 0.00000000E+000

dab4

_DAB5: real = 1.26013200E-003

dab5

_DSS0: real = -5.38821292E-001

dss0

_DSS1: real = -2.82960300E-002

dss1

_DSS2: real = 2.38896960E-002

dss2

_DSS3: real = 0.00000000E+000

dss3

_DSS4: real = 0.00000000E+000

dss4

_DSS5: real = -2.43790200E-003

dss5

_FERMI_D_CNST: real = 1.00000000E-010

Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

gamma_ab

_GAMMA_SS: real = 6.00000000E-002

gamma_ss

MGGA_C_REVM11

Revised Minnesota M11 correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.00000000E+000

a0

_A1: real = 0.00000000E+000

a1

_A10: real = 0.00000000E+000

a10

_A11: real = 0.00000000E+000

a11

_A2: real = -7.86021298E-001

a2

_A3: real = -5.11325854E+000

a3

_A4: real = -4.07164889E+000

a4

_A5: real = 1.58064212E+000

a5

_A6: real = 8.41356876E+000

a6

_A7: real = 0.00000000E+000

a7

_A8: real = 0.00000000E+000

a8

_A9: real = 0.00000000E+000

a9

_B0: real = 9.73283902E-001

b0

_B1: real = -2.16744504E+000

b1

_B10: real = 0.00000000E+000

b10

_B11: real = 0.00000000E+000

b11

_B2: real = -9.33183246E+000

b2

_B3: real = -1.29399607E+001

b3

_B4: real = -2.21293207E+000

b4

_B5: real = -2.95085491E+000

b5

_B6: real = -1.50663194E+000

b6

_B7: real = 0.00000000E+000

b7

_B8: real = 0.00000000E+000

b8

_B9: real = 0.00000000E+000

b9

MGGA_C_REVSCAN

revised SCAN

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_REVSCAN_VV10

REVSCAN + VV10 correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_REVTM

revised Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

Scales this functional

_C0_C0: real = 0.00000000E+000

C0_c0

_C0_C1: real = 1.00000000E-001

C0_c1

_C0_C2: real = 3.20000000E-001

C0_c2

_C0_C3: real = 0.00000000E+000

C0_c3

_D: real = 2.80000000E+000

d

MGGA_C_REVTPSS

revised TPSS correlation

SCALE: real = 1.00000000E+000

Scales this functional

_C0_C0: real = 5.90000000E-001

C0_c0

_C0_C1: real = 9.26900000E-001

C0_c1

_C0_C2: real = 6.22500000E-001

C0_c2

_C0_C3: real = 2.15400000E+000

C0_c3

_D: real = 2.80000000E+000

d

MGGA_C_RMGGAC

Revised correlation energy for MGGAC exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_RPPSCAN

r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

SCALE: real = 1.00000000E+000

Scales this functional

_ETA: real = 1.00000000E-003

Regularization parameter

MGGA_C_RREGTM

Revised regTM correlation by Jana et al

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_RSCAN

Regularized SCAN correlation by Bartok and Yates

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_SCAN

SCAN correlation of Sun, Ruzsinszky, and Perdew

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_SCANL

Deorbitalized SCAN (SCAN-L) correlation

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

pc07 a

_B: real = 2.58304000E-001

pc07 b

MGGA_C_SCANL_RVV10

SCAN-L + rVV10 correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_SCANL_VV10

SCAN-L + VV10 correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_SCAN_RVV10

SCAN + rVV10 correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_SCAN_VV10

SCAN + VV10 correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_TM

Tao and Mo 2016 correlation

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 6.67245506E-002

beta

_C0_C0: real = 0.00000000E+000

C0_c0

_C0_C1: real = 1.00000000E-001

C0_c1

_C0_C2: real = 3.20000000E-001

C0_c2

_C0_C3: real = 0.00000000E+000

C0_c3

_D: real = 2.80000000E+000

d

MGGA_C_TPSS

Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 6.67245506E-002

beta

_C0_C0: real = 5.30000000E-001

C0_c0

_C0_C1: real = 8.70000000E-001

C0_c1

_C0_C2: real = 5.00000000E-001

C0_c2

_C0_C3: real = 2.26000000E+000

C0_c3

_D: real = 2.80000000E+000

d

MGGA_C_TPSSLOC

Semilocal dynamical correlation

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_C_TPSS_GAUSSIAN

Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 6.67263212E-002

beta

_C0_C0: real = 5.30000000E-001

C0_c0

_C0_C1: real = 8.70000000E-001

C0_c1

_C0_C2: real = 5.00000000E-001

C0_c2

_C0_C3: real = 2.26000000E+000

C0_c3

_D: real = 2.80000000E+000

d

MGGA_C_VSXC

VSXC (correlation part)

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA_OS: real = 3.04966000E-003

opposite-spin alpha

_ALPHA_SS: real = 5.15088000E-003

same-spin alpha

_DAB0: real = 7.03501000E-001

opposite-spin a parameter

_DAB1: real = 7.69457400E-003

opposite-spin b parameter

_DAB2: real = 5.15276500E-002

opposite-spin c parameter

_DAB3: real = 3.39430800E-005

opposite-spin d parameter

_DAB4: real = -1.26942000E-003

opposite-spin e parameter

_DAB5: real = 1.29611800E-003

opposite-spin f parameter

_DSS0: real = 3.27091200E-001

same-spin a parameter

_DSS1: real = -3.22891500E-002

same-spin b parameter

_DSS2: real = -2.94240600E-002

same-spin c parameter

_DSS3: real = 2.13422200E-003

same-spin d parameter

_DSS4: real = -5.45155900E-003

same-spin e parameter

_DSS5: real = 1.57757500E-002

same-spin f parameter

MGGA_K_CSK1

mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.00000000E+000

exponent used in the interpolation

MGGA_K_CSK4

mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.00000000E+000

exponent used in the interpolation

MGGA_K_CSK_LOC1

mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.00000000E+000

exponent used in the interpolation

_CP: real = -2.75000000E-001

coefficient of the p term

_CQ: real = 2.89500000E+000

coefficient of the q term

MGGA_K_CSK_LOC4

mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.00000000E+000

exponent used in the interpolation

_CP: real = -2.75000000E-001

coefficient of the p term

_CQ: real = 2.89500000E+000

coefficient of the q term

MGGA_K_GEA2

Second-order gradient expansion

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_K_GEA4

Fourth-order gradient expansion

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_K_L04

L0.4 by Laricchia et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 4.02000000E-001

kappa parameter

MGGA_K_L06

L0.6 by Laricchia et al

SCALE: real = 1.00000000E+000

Scales this functional

_KAPPA: real = 6.23000000E-001

kappa parameter

MGGA_K_PC07

Perdew and Constantin 2007

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 5.38900000E-001

a

_B: real = 3.00000000E+000

b

MGGA_K_PC07_OPT

Reoptimized PC07 by Mejia-Rodriguez and Trickey

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

a

_B: real = 2.58304000E-001

b

MGGA_K_PGSL025

PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.50000000E-001

Coefficient of Laplacian term

_MU: real = 1.48148148E+000

Prefactor in exponent

MGGA_K_RDA

Reduced derivative approximation by Karasiev et al

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 4.64766200E+001

a

_A0: real = 5.06160000E-001

A0

_A1: real = 3.04121000E+000

A1

_A2: real = -3.45670000E-001

A2

_A3: real = -1.89738000E+000

A3

_B: real = 1.88065800E+001

b

_BETA1: real = 1.29691000E+000

beta1

_BETA2: real = 5.61840000E-001

beta2

_BETA3: real = 2.19440000E-001

beta3

_C: real = -9.03460000E-001

c

MGGA_XC_B97M_V

B97M-V exchange-correlation functional

SCALE: real = 1.00000000E+000

Scales this functional

_COS00: real = 1.00000000E+000

u^00 coefficient for opposite-spin correlation

_COS01: real = 1.57300000E+000

u^01 coefficient for opposite-spin correlation

_COS03: real = -6.29800000E+000

u^03 coefficient for opposite-spin correlation

_COS10: real = 2.53500000E+000

u^10 coefficient for opposite-spin correlation

_COS32: real = -6.42700000E+000

u^32 coefficient for opposite-spin correlation

_CSS00: real = 1.00000000E+000

u^00 coefficient for same-spin correlation

_CSS02: real = -1.85500000E+000

u^02 coefficient for same-spin correlation

_CSS10: real = -5.66800000E+000

u^10 coefficient for same-spin correlation

_CSS32: real = -2.04970000E+001

u^32 coefficient for same-spin correlation

_CSS42: real = -2.03640000E+001

u^42 coefficient for same-spin correlation

_CX00: real = 1.00000000E+000

u^00 coefficient for exchange

_CX01: real = 1.30800000E+000

u^01 coefficient for exchange

_CX02: real = 1.90100000E+000

u^02 coefficient for exchange

_CX10: real = 4.16000000E-001

u^10 coefficient for exchange

_CX11: real = 3.07000000E+000

u^01 coefficient for exchange

MGGA_XC_CC06

Cancio and Chou 2006

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_HLE17

high local exchange 2017

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_LP90

Lee & Parr, Eq. (56)

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_OTPSS_D

oTPSS-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_TPSSLYP1W

TPSSLYP1W

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_VCML_RVV10

VCML-rVV10 by Trepte and Voss

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_XC_ZLP

Zhao, Levy & Parr, Eq. (21)

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_2D_JS17

JS17 meta-GGA for 2D

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_2D_PRHG07

Pittalis-Rasanen-Helbig-Gross 2007

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_2D_PRHG07_PRP10

PRHG07 with Pittalis-Rasanen-Proetto 2010 correction

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_B00

Becke 2000

SCALE: real = 1.00000000E+000

Scales this functional

_AT: real = 9.28000000E-001

at

_GAMMA: real = 1.00000000E+000

gamma

MGGA_X_BJ06

Becke & Johnson 06

C: real = 1.00000000E+000

This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 0.00000000E+000

alpha = 0 for BJ06 and 1 for RPP

MGGA_X_BLOC

functional with balanced localization

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E-001

b

_BLOC_A: real = 4.00000000E+000

BLOC_a

_BLOC_B: real = -3.30000000E+000

BLOC_b

_C: real = 1.59096000E+000

c

_E: real = 1.53700000E+000

e

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

Coefficient of the 2nd order expansion

MGGA_X_BR89

Becke-Roussel 89, gamma = 0.8

SCALE: real = 1.00000000E+000

Scales this functional

_AT: real = 0.00000000E+000

at

_GAMMA: real = 8.00000000E-001

gamma

MGGA_X_BR89_1

Becke-Roussel 89, gamma = 1.0

SCALE: real = 1.00000000E+000

Scales this functional

_AT: real = 0.00000000E+000

at

_GAMMA: real = 1.00000000E+000

gamma

MGGA_X_BR89_EXPLICIT

Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 8.00000000E-001

gamma

MGGA_X_BR89_EXPLICIT_1

Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0

SCALE: real = 1.00000000E+000

Scales this functional

_GAMMA: real = 1.00000000E+000

gamma

MGGA_X_EDMGGA

Tao 2001

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_FT98

Filatov and Thiel 1998 meta-GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 5.28014000E-003

a

_A1: real = 2.81604900E+000

a1

_A2: real = 8.79058000E-001

a2

_B: real = 3.90453900E-005

b

_B1: real = 3.98773000E-001

b1

_B2: real = 6.63641380E+001

b2

MGGA_X_GDME_0

Generalized density-matrix with a=0

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 0.00000000E+000

center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

parameter of the first (LDA) term

_BB: real = 9.16297857E+000

parameter of the correction term

MGGA_X_GDME_KOS

Generalized density-matrix with a=0.00638

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 6.38000000E-003

center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

parameter of the first (LDA) term

_BB: real = 9.16297857E+000

parameter of the correction term

MGGA_X_GDME_NV

Generalized density-matrix with a=1/2

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 5.00000000E-001

center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

parameter of the first (LDA) term

_BB: real = 9.16297857E+000

parameter of the correction term

MGGA_X_GDME_VT

Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 0.00000000E+000

center of the s expansion of density-matrix

_AA: real = 7.31275000E+000

parameter of the first (LDA) term

_BB: real = 5.43182000E+000

parameter of the correction term

MGGA_X_GVT4

GVT4 (X part of VSXC)

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_GX

GX functional of Loos

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHAINF: real = 8.52000000E-001

alphainf

_C0: real = 8.27411000E-001

c0

_C1: real = -6.43560000E-001

c1

MGGA_X_HLTA

Half-and-half meta-LDAized LDA exchange by Lehtola and Marques

SCALE: real = 1.00000000E+000

Scales this functional

_LTAFRAC: real = 5.00000000E-001

Fraction of LTA density

MGGA_X_JK

Jemmer-Knowles meta-GGA exchange

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 5.86000000E-002

beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

gamma should be 6 to get the right asymptotics of Ex

MGGA_X_KTBM_0

KTBM learned exchange - 0

A2B: real = 1.26957657E-002

a2b

A2T: real = 6.36399057E-003

a2t

AB: real = -1.01436763E-001

ab

AT: real = 2.90691552E-001

at

B2B: real = 2.12022819E-001

b2b

B2T: real = 2.33860564E-001

b2t

BB: real = 2.33045893E-001

bb

BT: real = 9.37613150E-002

bt

CB: real = 9.12960807E-001

cb

CT: real = 1.03040764E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.02280932E-002

xb

XT: real = 5.90561618E-002

xt

MGGA_X_KTBM_1

KTBM learned exchange - 1

A2B: real = 1.24570180E-002

a2b

A2T: real = 6.86397205E-003

a2t

AB: real = -9.99033464E-002

ab

AT: real = 2.89941159E-001

at

B2B: real = 2.12789624E-001

b2b

B2T: real = 2.32909154E-001

b2t

BB: real = 2.32484527E-001

bb

BT: real = 9.52700715E-002

bt

CB: real = 9.09280346E-001

cb

CT: real = 1.02637527E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 2.97194425E-002

xb

XT: real = 5.94781367E-002

xt

MGGA_X_KTBM_10

KTBM learned exchange - 10

A2B: real = -1.04012522E-002

a2b

A2T: real = 1.76118535E-002

a2t

AB: real = -1.21609895E-001

ab

AT: real = 3.09129121E-001

at

B2B: real = 2.32780354E-001

b2b

B2T: real = 2.55672720E-001

b2t

BB: real = 2.51183019E-001

bb

BT: real = 8.48894460E-002

bt

CB: real = 8.89924279E-001

cb

CT: real = 1.03332549E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 4.21852157E-002

xb

XT: real = 4.18665889E-002

xt

MGGA_X_KTBM_11

KTBM learned exchange - 11

A2B: real = -1.11532348E-002

a2b

A2T: real = 1.74930922E-002

a2t

AB: real = -1.26543916E-001

ab

AT: real = 3.15420691E-001

at

B2B: real = 2.40562624E-001

b2b

B2T: real = 2.56845183E-001

b2t

BB: real = 2.52956386E-001

bb

BT: real = 8.46516507E-002

bt

CB: real = 8.85263361E-001

cb

CT: real = 1.03728554E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 4.24745651E-002

xb

XT: real = 4.16629414E-002

xt

MGGA_X_KTBM_12

KTBM learned exchange - 12

A2B: real = -1.47081210E-002

a2b

A2T: real = 1.91118917E-002

a2t

AB: real = -1.37194679E-001

ab

AT: real = 3.25079445E-001

at

B2B: real = 2.56271199E-001

b2b

B2T: real = 2.52672366E-001

b2t

BB: real = 2.50102017E-001

bb

BT: real = 8.86701304E-002

bt

CB: real = 8.67868574E-001

cb

CT: real = 1.03289929E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 4.46641460E-002

xb

XT: real = 3.77689703E-002

xt

MGGA_X_KTBM_13

KTBM learned exchange - 13

A2B: real = -1.88712715E-002

a2b

A2T: real = 2.02090819E-002

a2t

AB: real = -1.55895772E-001

ab

AT: real = 3.40880852E-001

at

B2B: real = 2.73231836E-001

b2b

B2T: real = 2.41357187E-001

b2t

BB: real = 2.36869262E-001

bb

BT: real = 9.89944946E-002

bt

CB: real = 8.52687633E-001

cb

CT: real = 1.02243705E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 4.69725030E-002

xb

XT: real = 3.20178528E-002

xt

MGGA_X_KTBM_14

KTBM learned exchange - 14

A2B: real = -2.23301621E-002

a2b

A2T: real = 1.92717140E-002

a2t

AB: real = -1.83729979E-001

ab

AT: real = 3.71261890E-001

at

B2B: real = 2.81371259E-001

b2b

B2T: real = 2.27670996E-001

b2t

BB: real = 2.23486856E-001

bb

BT: real = 1.14463423E-001

bt

CB: real = 8.47103141E-001

cb

CT: real = 1.00982684E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.44711956E-002

xb

XT: real = 1.86613283E-002

xt

MGGA_X_KTBM_15

KTBM learned exchange - 15

A2B: real = -2.30892205E-002

a2b

A2T: real = 2.08063888E-002

a2t

AB: real = -1.53931925E-001

ab

AT: real = 3.35500272E-001

at

B2B: real = 2.53247674E-001

b2b

B2T: real = 2.71116870E-001

b2t

BB: real = 2.67419170E-001

bb

BT: real = 8.13054528E-002

bt

CB: real = 8.62053099E-001

cb

CT: real = 1.03029762E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.06109913E-002

xb

XT: real = 2.66440051E-002

xt

MGGA_X_KTBM_16

KTBM learned exchange - 16

A2B: real = -2.08412033E-002

a2b

A2T: real = 1.82679663E-002

a2t

AB: real = -1.64401392E-001

ab

AT: real = 3.47852796E-001

at

B2B: real = 2.62470794E-001

b2b

B2T: real = 2.69263903E-001

b2t

BB: real = 2.66682468E-001

bb

BT: real = 8.26710811E-002

bt

CB: real = 8.51726257E-001

cb

CT: real = 1.02894453E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.14092557E-002

xb

XT: real = 2.54885323E-002

xt

MGGA_X_KTBM_17

KTBM learned exchange - 17

A2B: real = -2.52501572E-002

a2b

A2T: real = 2.04914517E-002

a2t

AB: real = -1.76908975E-001

ab

AT: real = 3.56834592E-001

at

B2B: real = 2.75797971E-001

b2b

B2T: real = 2.59793189E-001

b2t

BB: real = 2.57367827E-001

bb

BT: real = 9.01287350E-002

bt

CB: real = 8.46031797E-001

cb

CT: real = 1.02927567E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.31698988E-002

xb

XT: real = 2.09382649E-002

xt

MGGA_X_KTBM_18

KTBM learned exchange - 18

A2B: real = -2.91625372E-002

a2b

A2T: real = 2.13892076E-002

a2t

AB: real = -1.91565668E-001

ab

AT: real = 3.69584004E-001

at

B2B: real = 2.85306827E-001

b2b

B2T: real = 2.46358390E-001

b2t

BB: real = 2.42865638E-001

bb

BT: real = 1.04246515E-001

bt

CB: real = 8.46323857E-001

cb

CT: real = 1.02389142E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.43978649E-002

xb

XT: real = 1.63036830E-002

xt

MGGA_X_KTBM_19

KTBM learned exchange - 19

A2B: real = -2.65280338E-002

a2b

A2T: real = 1.73466026E-002

a2t

AB: real = -1.99708789E-001

ab

AT: real = 3.88648251E-001

at

B2B: real = 2.88315264E-001

b2b

B2T: real = 2.33643139E-001

b2t

BB: real = 2.32655459E-001

bb

BT: real = 1.19582991E-001

bt

CB: real = 8.50006340E-001

cb

CT: real = 1.01775093E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.56346023E-002

xb

XT: real = 1.30063445E-002

xt

MGGA_X_KTBM_2

KTBM learned exchange - 2

A2B: real = 1.19985795E-002

a2b

A2T: real = 7.75512829E-003

a2t

AB: real = -9.97732470E-002

ab

AT: real = 2.90584103E-001

at

B2B: real = 2.17064086E-001

b2b

B2T: real = 2.30236770E-001

b2t

BB: real = 2.29438957E-001

bb

BT: real = 9.78868238E-002

bt

CB: real = 9.11214221E-001

cb

CT: real = 1.02959367E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 2.84428915E-002

xb

XT: real = 6.06863269E-002

xt

MGGA_X_KTBM_20

KTBM learned exchange - 20

A2B: real = -2.29826067E-002

a2b

A2T: real = 1.46077123E-002

a2t

AB: real = -1.83519167E-001

ab

AT: real = 3.65007256E-001

at

B2B: real = 2.74727268E-001

b2b

B2T: real = 2.63224759E-001

b2t

BB: real = 2.65777013E-001

bb

BT: real = 8.95449656E-002

bt

CB: real = 8.28784206E-001

cb

CT: real = 1.01651876E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.37926518E-002

xb

XT: real = 1.78660762E-002

xt

MGGA_X_KTBM_21

KTBM learned exchange - 21

A2B: real = -2.75127315E-002

a2b

A2T: real = 1.71873157E-002

a2t

AB: real = -1.93342187E-001

ab

AT: real = 3.71782511E-001

at

B2B: real = 2.80283990E-001

b2b

B2T: real = 2.58542657E-001

b2t

BB: real = 2.61609290E-001

bb

BT: real = 9.41796628E-002

bt

CB: real = 8.36987991E-001

cb

CT: real = 1.02615895E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.52934700E-002

xb

XT: real = 1.41413088E-002

xt

MGGA_X_KTBM_22

KTBM learned exchange - 22

A2B: real = -3.02596896E-002

a2b

A2T: real = 1.84551650E-002

a2t

AB: real = -1.98630205E-001

ab

AT: real = 3.75325742E-001

at

B2B: real = 2.83727743E-001

b2b

B2T: real = 2.52828122E-001

b2t

BB: real = 2.57281530E-001

bb

BT: real = 9.97014847E-002

bt

CB: real = 8.42951890E-001

cb

CT: real = 1.03143156E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.54919606E-002

xb

XT: real = 1.23312202E-002

xt

MGGA_X_KTBM_23

KTBM learned exchange - 23

A2B: real = -2.42452852E-002

a2b

A2T: real = 1.24759198E-002

a2t

AB: real = -1.99987303E-001

ab

AT: real = 3.83459873E-001

at

B2B: real = 2.85830665E-001

b2b

B2T: real = 2.41418853E-001

b2t

BB: real = 2.49214224E-001

bb

BT: real = 1.13460173E-001

bt

CB: real = 8.49393129E-001

cb

CT: real = 1.02955899E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 5.11224328E-002

xb

XT: real = 1.73236206E-002

xt

MGGA_X_KTBM_24

KTBM learned exchange - 24

A2B: real = 2.87861157E-002

a2b

A2T: real = -3.44286798E-002

a2t

AB: real = -1.68524858E-001

ab

AT: real = 3.92077318E-001

at

B2B: real = 2.82187235E-001

b2b

B2T: real = 2.08591137E-001

b2t

BB: real = 2.39137808E-001

bb

BT: real = 1.39893509E-001

bt

CB: real = 8.50000918E-001

cb

CT: real = 1.02284131E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 2.75656526E-002

xb

XT: real = 5.89850070E-002

xt

MGGA_X_KTBM_3

KTBM learned exchange - 3

A2B: real = -4.49879122E-003

a2b

A2T: real = 2.25638688E-002

a2t

AB: real = -9.53034515E-002

ab

AT: real = 2.82635760E-001

at

B2B: real = 2.37866068E-001

b2b

B2T: real = 2.19517854E-001

b2t

BB: real = 2.22080166E-001

bb

BT: real = 1.08652870E-001

bt

CB: real = 9.06205652E-001

cb

CT: real = 1.03798116E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.12313611E-002

xb

XT: real = 5.53509045E-002

xt

MGGA_X_KTBM_4

KTBM learned exchange - 4

A2B: real = -2.46183022E-002

a2b

A2T: real = 3.91606402E-002

a2t

AB: real = -3.87857082E-002

ab

AT: real = 2.16437623E-001

at

B2B: real = 2.42089019E-001

b2b

B2T: real = 2.18782148E-001

b2t

BB: real = 2.22310394E-001

bb

BT: real = 1.12054412E-001

bt

CB: real = 9.11162657E-001

cb

CT: real = 1.04472551E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.35782459E-002

xb

XT: real = 4.91733748E-002

xt

MGGA_X_KTBM_5

KTBM learned exchange - 5

A2B: real = -8.66483100E-003

a2b

A2T: real = 2.33157611E-002

a2t

AB: real = -7.90283354E-002

ab

AT: real = 2.67577630E-001

at

B2B: real = 2.19656073E-001

b2b

B2T: real = 2.46409606E-001

b2t

BB: real = 2.30725093E-001

bb

BT: real = 9.91393613E-002

bt

CB: real = 9.07728079E-001

cb

CT: real = 1.01256028E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.41275359E-002

xb

XT: real = 5.31603347E-002

xt

MGGA_X_KTBM_6

KTBM learned exchange - 6

A2B: real = -3.89970503E-003

a2b

A2T: real = 1.85165842E-002

a2t

AB: real = -9.16232751E-002

ab

AT: real = 2.83119570E-001

at

B2B: real = 2.23614291E-001

b2b

B2T: real = 2.46430912E-001

b2t

BB: real = 2.35050675E-001

bb

BT: real = 9.41998642E-002

bt

CB: real = 8.92764829E-001

cb

CT: real = 1.01079902E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.49156581E-002

xb

XT: real = 5.32222075E-002

xt

MGGA_X_KTBM_7

KTBM learned exchange - 7

A2B: real = -3.15531999E-003

a2b

A2T: real = 1.75537156E-002

a2t

AB: real = -9.95516506E-002

ab

AT: real = 2.91353571E-001

at

B2B: real = 2.33575414E-001

b2b

B2T: real = 2.38984561E-001

b2t

BB: real = 2.40246238E-001

bb

BT: real = 8.98207695E-002

bt

CB: real = 8.79696899E-001

cb

CT: real = 1.02471322E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.49656690E-002

xb

XT: real = 5.28730263E-002

xt

MGGA_X_KTBM_8

KTBM learned exchange - 8

A2B: real = -1.46604998E-002

a2b

A2T: real = 2.54877947E-002

a2t

AB: real = -1.09648315E-001

ab

AT: real = 2.96738757E-001

at

B2B: real = 2.52143882E-001

b2b

B2T: real = 2.28072642E-001

b2t

BB: real = 2.25381954E-001

bb

BT: real = 1.03501107E-001

bt

CB: real = 8.92398364E-001

cb

CT: real = 1.03835045E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 3.77029388E-002

xb

XT: real = 4.68369914E-002

xt

MGGA_X_KTBM_9

KTBM learned exchange - 9

A2B: real = -2.07691278E-002

a2b

A2T: real = 2.82538739E-002

a2t

AB: real = -1.11352370E-001

ab

AT: real = 2.95207656E-001

at

B2B: real = 2.63916871E-001

b2b

B2T: real = 2.19355886E-001

b2t

BB: real = 2.21469423E-001

bb

BT: real = 1.09318014E-001

bt

CB: real = 8.85615976E-001

cb

CT: real = 1.04232837E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 4.30266512E-002

xb

XT: real = 3.81077130E-002

xt

MGGA_X_KTBM_GAP

KTBM learned exchange - GAP

A2B: real = 7.94789364E-002

a2b

A2T: real = -6.72327252E-003

a2t

AB: real = -1.74592010E-001

ab

AT: real = 4.35402079E-001

at

B2B: real = 2.99445235E-001

b2b

B2T: real = 1.28517524E-001

b2t

BB: real = 1.59921573E-001

bb

BT: real = 1.81093570E-001

bt

CB: real = 9.72386657E-001

cb

CT: real = 1.12214237E+000

ct

SCALE: real = 1.00000000E+000

Scales this functional

XB: real = 1.24027244E-002

xb

XT: real = 1.11067441E-001

xt

MGGA_X_LTA

Local tau approximation

SCALE: real = 1.00000000E+000

Scales this functional

_LTAFRAC: real = 1.00000000E+000

Fraction of LTA density

MGGA_X_M06_L

Minnesota M06-L exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 3.98775600E-001

_a0 parameter

_A1: real = 2.54821900E-001

_a1 parameter

_A10: real = 3.42181400E+001

_a10 parameter

_A11: real = -9.04976200E+000

_a11 parameter

_A2: real = 3.92399400E-001

_a2 parameter

_A3: real = -2.10365500E+000

_a3 parameter

_A4: real = -6.30214700E+000

_a4 parameter

_A5: real = 1.09761500E+001

_a5 parameter

_A6: real = 3.09727300E+001

_a6 parameter

_A7: real = -2.31848900E+001

_a7 parameter

_A8: real = -5.67348000E+001

_a8 parameter

_A9: real = 2.16036400E+001

_a9 parameter

_D0: real = 6.01224400E-001

_d0 parameter

_D1: real = 4.74882200E-003

_d1 parameter

_D2: real = -8.63510800E-003

_d2 parameter

_D3: real = -9.30806200E-006

_d3 parameter

_D4: real = 4.48281100E-005

_d4 parameter

_D5: real = 0.00000000E+000

_d5 parameter

MGGA_X_M11_L

Minnesota M11-L exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 8.12113100E-001

a0 parameter

_A1: real = 1.73812400E+001

a1 parameter

_A10: real = 0.00000000E+000

a10 parameter

_A11: real = 0.00000000E+000

a11 parameter

_A2: real = 1.15400700E+000

a2 parameter

_A3: real = 6.86955600E+001

a3 parameter

_A4: real = 1.01686400E+002

a4 parameter

_A5: real = -5.88746700E+000

a5 parameter

_A6: real = 4.51740900E+001

a6 parameter

_A7: real = -2.77314900E+000

a7 parameter

_A8: real = -2.61721100E+001

a8 parameter

_A9: real = 0.00000000E+000

a9 parameter

_B0: real = 1.87886900E-001

b0 parameter

_B1: real = -1.65387700E+001

b1 parameter

_B10: real = 0.00000000E+000

b10 parameter

_B11: real = 0.00000000E+000

b11 parameter

_B2: real = 6.75575300E-001

b2 parameter

_B3: real = -7.56757200E+001

b3 parameter

_B4: real = -1.04027200E+002

b4 parameter

_B5: real = 1.83185300E+001

b5 parameter

_B6: real = -5.57335200E+001

b6 parameter

_B7: real = -3.52021000E+000

b7 parameter

_B8: real = 3.72427600E+001

b8 parameter

_B9: real = 0.00000000E+000

b9 parameter

_C0: real = -4.38661500E-001

c0 parameter

_C1: real = -1.21401600E+002

c1 parameter

_C10: real = 0.00000000E+000

c10 parameter

_C11: real = 0.00000000E+000

c11 parameter

_C2: real = -1.39357300E+002

c2 parameter

_C3: real = -2.04664900E+000

c3 parameter

_C4: real = 2.80409800E+001

c4 parameter

_C5: real = -1.31225800E+001

c5 parameter

_C6: real = -6.36181900E+000

c6 parameter

_C7: real = -8.05575800E-001

c7 parameter

_C8: real = 3.73655100E+000

c8 parameter

_C9: real = 0.00000000E+000

c9 parameter

_D0: real = 1.43866200E+000

d0 parameter

_D1: real = 1.20946500E+002

d1 parameter

_D10: real = 0.00000000E+000

d10 parameter

_D11: real = 0.00000000E+000

d11 parameter

_D2: real = 1.32825200E+002

d2 parameter

_D3: real = 1.29635500E+001

d3 parameter

_D4: real = 5.85486600E+000

d4 parameter

_D5: real = -3.37816200E+000

d5 parameter

_D6: real = -4.42339300E+001

d6 parameter

_D7: real = 6.84447500E+000

d7 parameter

_D8: real = 1.94954100E+001

d8 parameter

_D9: real = 0.00000000E+000

d9 parameter

_OMEGA: real = 2.50000000E-001

range separation

MGGA_X_MBEEF

mBEEF exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MBEEFVDW

mBEEF-vdW exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MBR

modified Becke-Roussel by Patra et al

SCALE: real = 1.00000000E+000

Scales this functional

_BETA: real = 2.00000000E+001

beta

_GAMMA: real = 1.00000000E+000

gamma

_LAMBDA: real = 8.77000000E-001

lambda

MGGA_X_MBRXC_BG

Modified Becke-Roussel for band gaps - cuspless hole

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MBRXH_BG

Modified Becke-Roussel for band gaps - hydrogen hole

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MCML

MCML exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MGGAC

MGGAC exchange of Patra et al

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MK00

Exchange for accurate virtual orbital energies

SCALE: real = 1.00000000E+000

Scales this functional

_PREFACTOR: real = 8.00000000E-001

Prefactor that multiplies functional

MGGA_X_MK00B

Exchange for accurate virtual orbital energies (v. B)

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MN12_L

Minnesota MN12-L exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC000: real = 6.73598100E-001

CC000

_CC001: real = -2.27059800E+000

CC001

_CC002: real = -2.61371200E+000

CC002

_CC003: real = 3.99360900E+000

CC003

_CC004: real = 4.63557500E+000

CC004

_CC005: real = 1.25067600E+000

CC005

_CC010: real = 8.44492000E-001

CC010

_CC011: real = -1.30117300E+001

CC011

_CC012: real = -1.77773000E+001

CC012

_CC013: real = -4.62721100E+000

CC013

_CC014: real = 5.97660500E+000

CC014

_CC020: real = 1.14289700E+000

CC020

_CC021: real = -2.04022600E+001

CC021

_CC022: real = -2.38284300E+001

CC022

_CC023: real = 7.11910900E+000

CC023

_CC030: real = -2.33572600E+001

CC030

_CC031: real = -1.62263300E+001

CC031

_CC032: real = 1.48273200E+001

CC032

_CC100: real = 1.44928500E+000

CC100

_CC101: real = 1.02059800E+001

CC101

_CC102: real = 4.40745000E+000

CC102

_CC103: real = -2.00819300E+001

CC103

_CC104: real = -1.25356100E+001

CC104

_CC110: real = -5.43503100E+000

CC110

_CC111: real = 1.65673600E+001

CC111

_CC112: real = 2.00022900E+001

CC112

_CC113: real = -2.51310500E+000

CC113

_CC120: real = 9.65843600E+000

CC120

_CC121: real = -3.82528100E+000

CC121

_CC122: real = -2.50000000E+001

CC122

_CC200: real = -2.07008000E+000

CC200

_CC201: real = -9.95191300E+000

CC201

_CC202: real = 8.73121100E-001

CC202

_CC203: real = 2.21089100E+001

CC203

_CC210: real = 8.82263300E+000

CC210

_CC211: real = 2.49994900E+001

CC211

_CC212: real = 2.50000000E+001

CC212

_CC300: real = 6.85169300E-001

CC300

_CC301: real = -7.40694800E-002

CC301

_CC302: real = -6.78800000E-001

CC302

MGGA_X_MN15_L

Minnesota MN15-L exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_CC000: real = 6.70864162E-001

CC000

_CC001: real = -8.22003903E-001

CC001

_CC002: real = -1.02240705E+000

CC002

_CC003: real = 1.68946099E+000

CC003

_CC004: real = -5.62032000E-003

CC004

_CC005: real = -1.10293849E-001

CC005

_CC010: real = 9.72245178E-001

CC010

_CC011: real = -6.69764199E+000

CC011

_CC012: real = -4.32281450E+000

CC012

_CC013: real = -6.78664138E+000

CC013

_CC014: real = -5.68746146E+000

CC014

_CC020: real = 9.41964382E+000

CC020

_CC021: real = 1.18393941E+001

CC021

_CC022: real = 5.08695131E+000

CC022

_CC023: real = 4.30236995E+000

CC023

_CC030: real = -8.07344065E+000

CC030

_CC031: real = 2.42998898E+000

CC031

_CC032: real = 1.10948570E+001

CC032

_CC100: real = 1.24733391E+000

CC100

_CC101: real = 3.70048529E+000

CC101

_CC102: real = 8.67791614E-001

CC102

_CC103: real = -5.91190518E-001

CC103

_CC104: real = -2.95305435E-001

CC104

_CC110: real = -5.82575915E+000

CC110

_CC111: real = 2.53753220E+000

CC111

_CC112: real = 3.14339093E+000

CC112

_CC113: real = 2.93912633E+000

CC113

_CC120: real = 5.99342114E-001

CC120

_CC121: real = 2.24170274E+000

CC121

_CC122: real = 2.03571384E+000

CC122

_CC200: real = -1.52534404E+000

CC200

_CC201: real = -2.32587569E+000

CC201

_CC202: real = 1.14194066E+000

CC202

_CC203: real = -1.56316503E+000

CC203

_CC210: real = 7.88203287E+000

CC210

_CC211: real = 1.19340068E+001

CC211

_CC212: real = 9.85292830E+000

CC212

_CC300: real = 5.84030245E-001

CC300

_CC301: real = -7.20941131E-001

CC301

_CC302: real = -2.83603708E+000

CC302

MGGA_X_MODTPSS

Modified Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E-001

b

_BLOC_A: real = 2.00000000E+000

BLOC_a

_BLOC_B: real = 0.00000000E+000

BLOC_b

_C: real = 1.38496000E+000

c

_E: real = 1.37000000E+000

e

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.52000000E-001

Coefficient of the 2nd order expansion

MGGA_X_MS0

MS exchange of Sun, Xiao, and Ruzsinszky

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

exponent b

_C: real = 2.87710000E-001

c parameter

_KAPPA: real = 2.90000000E-001

kappa parameter

MGGA_X_MS1

MS1 exchange of Sun, et al

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 1.00000000E+000

exponent b

_C: real = 1.81500000E-001

c parameter

_KAPPA: real = 4.04000000E-001

kappa parameter

MGGA_X_MS2

MS2 exchange of Sun, et al

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E+000

exponent b

_C: real = 1.46010000E-001

c parameter

_KAPPA: real = 5.04000000E-001

kappa parameter

MGGA_X_MS2B

MS2beta exchange of Furness and Sun

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MS2BS

MS2beta* exchange of Furness and Sun

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_MS2_REV

MS2 exchange of Sun, et al with revised value for c

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E+000

exponent b

_C: real = 1.46070000E-001

c parameter

_KAPPA: real = 5.04000000E-001

kappa parameter

MGGA_X_MTASK

modified TASK exchange

SCALE: real = 1.00000000E+000

Scales this functional

_ANU0: real = 9.24374000E-001

Coefficient 0 of the Chebyshev expansion for h_x^1

_ANU1: real = -9.27684700E-002

Coefficient 1 of the Chebyshev expansion for h_x^1

_ANU2: real = -1.71430000E-002

Coefficient 2 of the Chebyshev expansion for h_x^1

_BNU0: real = -6.39572000E-001

Coefficient 0 of the Chebyshev expansion for fx(a)

_BNU1: real = -2.08748800E+000

Coefficient 1 of the Chebyshev expansion for fx(a)

_BNU2: real = -6.25000000E-001

Coefficient 2 of the Chebyshev expansion for fx(a)

_BNU3: real = -1.62512000E-001

Coefficient 3 of the Chebyshev expansion for fx(a)

_BNU4: real = 1.45720000E-002

Coefficient 4 of the Chebyshev expansion for fx(a)

_C: real = 4.94790000E+000

Value of the constant in the exponent of g_x

_D: real = 1.00000000E+001

Value of the exponent of g_x(s^2)^c

_H0X: real = 1.29000000E+000

Value of h_x^0

MGGA_X_MVS

MVS exchange of Sun, Perdew, and Ruzsinszky

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 2.33000000E-002

b parameter

_C1: real = 7.43800000E-001

c1 parameter

_E1: real = -1.66650000E+000

e1 parameter

_K0: real = 1.74000000E-001

k0 parameter

MGGA_X_MVSB

MVSbeta exchange by Furness and Sun

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 2.33000000E-002

b parameter

_C1: real = 7.83930000E+000

c1 parameter

_E1: real = -1.66650000E+000

e1 parameter

_K0: real = 1.74000000E-001

k0 parameter

MGGA_X_MVSBS

MVSbeta* exchange by Furness and Sun

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 2.33000000E-002

b parameter

_C1: real = 6.37830000E+000

c1 parameter

_E1: real = -2.38000000E+000

e1 parameter

_K0: real = 1.74000000E-001

k0 parameter

MGGA_X_PBE_GX

PBE-GX functional of Loos

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_PKZB

Perdew, Kurth, Zupan, and Blaha

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_R2SCAN

Re-regularized SCAN exchange by Furness et al

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 6.67000000E-001

c1 parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_DP2: real = 3.61000000E-001

dp2 parameter

_ETA: real = 1.00000000E-003

eta parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_R2SCAN01

Re-regularized SCAN exchange by Furness et al with larger value for eta

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 6.67000000E-001

c1 parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_DP2: real = 3.61000000E-001

dp2 parameter

_ETA: real = 1.00000000E-002

eta parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_R2SCANL

Deorbitalized re-regularized SCAN (r2SCAN-L) exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

a parameter

_B: real = 2.58304000E-001

b parameter

_C1: real = 6.67000000E-001

c1 parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_DP2: real = 3.61000000E-001

dp2 parameter

_ETA: real = 1.00000000E-003

eta parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_R4SCAN

r\(^{4}\)SCAN, a functional that satisfies the same exact constraints that SCAN does

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 6.67000000E-001

c1 parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_DA4: real = 1.78000000E-001

da4 parameter

_DP2: real = 3.61000000E-001

dp2 parameter

_DP4: real = 8.02000000E-001

dp4 parameter

_ETA: real = 1.00000000E-003

eta parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_REGTM

Regularized Tao and Mo exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_REGTPSS

Regularized TPSS

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_REVM06_L

Minnesota revM06-L exchange functional

SCALE: real = 1.00000000E+000

Scales this functional

_A0: real = 1.42322725E+000

_a0 parameter

_A1: real = 4.71820438E-001

_a1 parameter

_A10: real = 2.05394172E+000

_a10 parameter

_A11: real = -3.65360310E-002

_a11 parameter

_A2: real = -1.67555701E-001

_a2 parameter

_A3: real = -2.50154262E-001

_a3 parameter

_A4: real = 6.24875880E-002

_a4 parameter

_A5: real = 7.33501240E-001

_a5 parameter

_A6: real = -2.35973678E+000

_a6 parameter

_A7: real = -1.43659437E+000

_a7 parameter

_A8: real = 4.44643793E-001

_a8 parameter

_A9: real = 1.52992505E+000

_a9 parameter

_D0: real = -4.23227252E-001

_d0 parameter

_D1: real = 0.00000000E+000

_d1 parameter

_D2: real = 3.72423400E-003

_d2 parameter

_D3: real = 0.00000000E+000

_d3 parameter

_D4: real = 0.00000000E+000

_d4 parameter

_D5: real = 0.00000000E+000

_d5 parameter

MGGA_X_REVSCAN

revised SCAN

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 6.07000000E-001

c1 parameter

_C2: real = 7.00000000E-001

c2 parameter

_D: real = 1.37000000E+000

d parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_REVSCANL

Deorbitalized revised SCAN (revSCAN-L) exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

pc07 a

_B: real = 2.58304000E-001

pc07 b

_C1: real = 6.07000000E-001

scan c1

_C2: real = 7.00000000E-001

scan c2

_D: real = 1.37000000E+000

scan d

_K1: real = 6.50000000E-002

scan k1

MGGA_X_REVTM

revised Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_REVTPSS

revised Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E-001

b

_BLOC_A: real = 3.00000000E+000

BLOC_a

_BLOC_B: real = 0.00000000E+000

BLOC_b

_C: real = 2.35203946E+000

c

_E: real = 2.16769874E+000

e

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 1.40000000E-001

Coefficient of the 2nd order expansion

MGGA_X_RLDA

Reparametrized local-density approximation

SCALE: real = 1.00000000E+000

Scales this functional

_PREFACTOR: real = 1.00000000E+000

Prefactor that multiplies functional

MGGA_X_RPP09

Rasanen, Pittalis & Proetto 09

C: real = 1.00000000E+000

This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 1.00000000E+000

alpha = 0 for BJ06 and 1 for RPP

MGGA_X_RPPSCAN

r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

SCALE: real = 1.00000000E+000

Scales this functional

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_ETA: real = 1.00000000E-003

eta parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_RSCAN

Regularized SCAN exchange by Bartok and Yates

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHAR: real = 1.00000000E-003

alphar parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_K1: real = 6.50000000E-002

k1 parameter

_TAUR: real = 1.00000000E-004

taur parameter

MGGA_X_RTPSS

TPSS for surface adsorption

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E-001

b

_C: real = 1.59096000E+000

c

_E: real = 1.53700000E+000

e

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

Coefficient of the 2nd order expansion

MGGA_X_SA_TPSS

TPSS with correct surface asymptotics

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_SCAN

SCAN exchange of Sun, Ruzsinszky, and Perdew

SCALE: real = 1.00000000E+000

Scales this functional

_C1: real = 6.67000000E-001

c1 parameter

_C2: real = 8.00000000E-001

c2 parameter

_D: real = 1.24000000E+000

d parameter

_K1: real = 6.50000000E-002

k1 parameter

MGGA_X_SCANL

Deorbitalized SCAN (SCAN-L) exchange

SCALE: real = 1.00000000E+000

Scales this functional

_A: real = 1.78472000E+000

pc07 a

_B: real = 2.58304000E-001

pc07 b

_C1: real = 6.67000000E-001

scan c1

_C2: real = 8.00000000E-001

scan c2

_D: real = 1.24000000E+000

scan d

_K1: real = 6.50000000E-002

scan k1

MGGA_X_TASK

TASK exchange of Aschebrock and Kuemmel

SCALE: real = 1.00000000E+000

Scales this functional

_ANU0: real = 9.38719000E-001

Coefficient 0 of the Chebyshev expansion for h_x^1

_ANU1: real = -7.63710000E-002

Coefficient 1 of the Chebyshev expansion for h_x^1

_ANU2: real = -1.50899000E-002

Coefficient 2 of the Chebyshev expansion for h_x^1

_BNU0: real = -6.28591000E-001

Coefficient 0 of the Chebyshev expansion for fx(a)

_BNU1: real = -2.10315000E+000

Coefficient 1 of the Chebyshev expansion for fx(a)

_BNU2: real = -5.00000000E-001

Coefficient 2 of the Chebyshev expansion for fx(a)

_BNU3: real = 1.03153000E-001

Coefficient 3 of the Chebyshev expansion for fx(a)

_BNU4: real = 1.28591000E-001

Coefficient 4 of the Chebyshev expansion for fx(a)

_C: real = 4.94790000E+000

Value of the constant in the exponent of g_x

_D: real = 1.00000000E+001

Value of the exponent of g_x(s^2)^c

_H0X: real = 1.17400000E+000

Value of h_x^0

MGGA_X_TAU_HCTH

tau-HCTH from Boese and Handy

SCALE: real = 1.00000000E+000

Scales this functional

_CXL0: real = 1.10734000E+000

Local exchange, u^0 coefficient

_CXL1: real = -1.05340000E+000

Local exchange, u^1 coefficient

_CXL2: real = 6.34910000E+000

Local exchange, u^2 coefficient

_CXL3: real = -2.55310000E+000

Local exchange, u^3 coefficient

_CXNL0: real = 1.10000000E-003

Non-local exchange, u^0 coefficient

_CXNL1: real = -3.04100000E-001

Non-local exchange, u^1 coefficient

_CXNL2: real = 6.95430000E+000

Non-local exchange, u^2 coefficient

_CXNL3: real = -7.23500000E-001

Non-local exchange, u^3 coefficient

MGGA_X_TB09

Tran & Blaha 09

C: real = 1.00000000E+000

This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

Scales this functional

_ALPHA: real = 0.00000000E+000

alpha = 0 for BJ06 and 1 for RPP

MGGA_X_TH

Tsuneda and Hirao

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_TLDA

LDA-type exchange with tau-dependent potential

SCALE: real = 1.00000000E+000

Scales this functional

_LTAFRAC: real = 2.50000000E-001

Fraction of LTA density

MGGA_X_TM

Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_TPSS

Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

Scales this functional

_B: real = 4.00000000E-001

b

_BLOC_A: real = 2.00000000E+000

BLOC_a

_BLOC_B: real = 0.00000000E+000

BLOC_b

_C: real = 1.59096000E+000

c

_E: real = 1.53700000E+000

e

_KAPPA: real = 8.04000000E-001

Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

Coefficient of the 2nd order expansion

MGGA_X_VCML

Exchange part of VCML-rVV10 by Trepte and Voss

SCALE: real = 1.00000000E+000

Scales this functional

MGGA_X_VT84

meta-GGA version of VT{8,4} GGA

SCALE: real = 1.00000000E+000

Scales this functional

OPTX

Uses the OPTX functional

A1: real = 1.05151000E+000

OPTX a1 coefficient

A2: real = 1.43169000E+000

OPTX a2 coefficient

GAMMA: real = 6.00000000E-003

OPTX gamma coefficient

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

P86C

Uses the P86C functional

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

PADE

Uses the PADE functional

PBE

Uses the PBE functional

PARAMETRIZATION: enum = ORIG

Valid values:

• ORIG original PBE

• REVPBE revised PBE (revPBE)

• PBESOL PBE for solids and surfaces (PBEsol)

switches between the different parametrizations of the functional. Note: Beta parameters used have only 5 significant digits, as published. For higher precision and program comparison use section XC/XC_FUNCTIONAL/LIBXC.

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

PBE_HOLE_T_C_LR

PBE exchange hole model in trucanted coulomb potential

CUTOFF_RADIUS: real = 5.29177209E-001 [angstrom]

Defines cutoff for lower integration boundary

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

PW92

Uses the PerdewWang correlation functional.

PARAMETRIZATION: enum = ORIGINAL

Usage: PARAMETRIZATION DMC

Valid values:

• ORIGINAL

• DMC

• VMC

Which one of parametrizations should be used

SCALE: real = 1.00000000E+000

Scaling of the energy functional

PZ81

Uses the PZ functional.

PARAMETRIZATION: enum = ORIGINAL

Usage: PARAMETRIZATION DMC

Valid values:

• ORIGINAL

• DMC

• VMC

Which one of parametrizations should be used

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

TF

Uses the TF functional

TFW

Uses the TFW functional

TPSS

Uses the TPSS functional. Note, that there is no LSD version available. In such cases, use the LIBXC version instead.

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

VWN

Uses the VWN functional

FUNCTIONAL_TYPE: enum = VWN5

Usage: FUNCTIONAL_TYPE VWN5

Valid values:

• VWN5 This is the recommended (correct) version of the VWN functional

• VWN3 This version is the default in Gaussian, but not recommended. Notice that it is also employed in Gaussian’s default version of B3LYP

Which version of the VWN functional should be used

SCALE_C: real = 1.00000000E+000

scales the correlation part of the functional

XALPHA

Uses the XALPHA (SLATER) functional.

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

XA: real = 6.66666667E-001

Usage: XA 0.7

Value of the xa parameter (this does not change the exponent, just the mixing)

XGGA

Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).

FUNCTIONAL: enum = BECKE88X

Usage: FUNCTIONAL PW86X

Valid values:

• BECKE88X

• PW86X

• PW91X

• PBEX

• REV_PBEX

• OPTX

• EV93

Which one of the XGGA functionals should be used

XWPBE

Uses the short range PBE functional

OMEGA: real = 1.00000000E+000

screening parameter

SCALE_X: real = 1.00000000E+000

scales the exchange part of the functional

SCALE_X0: real = 0.00000000E+000

scales the exchange part of the original hole PBE-functional