XC_FUNCTIONAL

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

The xc functional to use. For Functionals of the LibXC library use the appropriate section. [Edit on GitHub]

SECTION_PARAMETERS: enum = NO_SHORTCUT 

Lone keyword: NO_SHORTCUT

Usage: &xc_functional BLYP

Valid values:

B3LYP B3LYP
PBE0 PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)
BLYP BLYP
BP BP
PADE PADE
LDA Alias for PADE
PBE PBE (see note in section XC/XC_FUNCTIONAL/PBE)
TPSS TPSS (not available with LSD, use LIBXC version instead)
HCTH120 HCTH120
OLYP OLYP
BEEFVDW BEEFVDW
NO_SHORTCUT NO_SHORTCUT
NONE NONE

Mentions: ⭐GW Approximation

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

Note

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

Built-in Functionals

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

Libxc LDA_X Functionals

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

Libxc LDA_C Functionals

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

Libxc LDA_XC Functionals

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

Libxc LDA_K Functionals

GDS08_WORKER, LP, LP96, TF, ZLP

Libxc HYB_LDA_XC Functionals

BN05, CAM_LDA0, LDA0

Libxc GGA_X Functionals

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

Libxc GGA_C Functionals

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

Libxc GGA_XC Functionals

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

Libxc GGA_K Functionals

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

Libxc HYB_GGA_X Functionals

CAM_S12G, CAM_S12H, N12_SX, S12H, SOGGA11_X

Libxc HYB_GGA_XC Functionals

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

Libxc MGGA_X Functionals

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

Libxc MGGA_C Functionals

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

Libxc MGGA_XC Functionals

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

Libxc MGGA_K Functionals

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

Libxc HYB_MGGA_X Functionals

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

Libxc HYB_MGGA_XC Functionals

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

BECKE88

Uses the Becke 88 exchange functional

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

BECKE88_LR

Uses the Becke 88 longrange exchange functional

OMEGA: real = 1.00000000E+000: Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

BECKE88_LR_ADIABATIC

Uses the Becke 88 longrange exchange functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000: Defines the parameter of the adiabatic curve

OMEGA: real = 1.00000000E+000: Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

BECKE97

Uses the Becke 97 exchange correlation functional

PARAMETRIZATION: enum = ORIG

Valid values:

ORIG
B97GRIMME
B97_GRIMME
WB97X-V
B97-3C

switches between the B97 and Grimme parametrization

SCALE_C: real = 1.00000000E+000: scales the correlation part of the functional

SCALE_X: real = -1.00000000E+000: scales the exchange part of the functional, if -1 the default for the given parametrization is used

BECKE_ROUSSEL

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

CUTOFF_RADIUS: real = 0.00000000E+000

Usage: CUTOFF_RADIUS 2.0

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

GAMMA: real = 1.00000000E+000

Usage: GAMMA 0.8

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

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

BEEF

Uses the BEEFvdW exchange functional

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

CS1

Uses the CS1 functional

GGA_C_ACGGA

acGGA, asymptotically corrected GGA correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_ACGGAP

acGGA+, asymptotically corrected GGA correlation+

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 2.80400000E+000: alpha

_GAMMA: real = 8.09800000E-001: gamma

GGA_C_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 7.90305232E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_BMK

Boese-Martin correlation for kinetics

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 1.22334000E+000: u^0 coefficient for opposite-spin correlation

_COS1: real = -3.46310000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = 1.00731000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = -1.11974000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = -2.19098000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = 2.38939000E+001: u^1 coefficient for same-spin correlation

_CSS2: real = -4.43303000E+001: u^2 coefficient for same-spin correlation

_CSS3: real = 2.25982000E+001: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

GGA_C_CCDF

ccDF: coupled-cluster motivated density functional

SCALE: real = 1.00000000E+000: Scales this functional

_C1: real = -4.68000000E-002: c1 parameter

_C2: real = 2.30000000E-002: c2 parameter

_C3: real = 5.44000000E-001: c3 parameter

_C4: real = 2.34010000E+001: c4 parameter

_C5: real = 4.79000000E-001: c5 parameter

GGA_C_CHACHIYO

Chachiyo simple GGA correlation

SCALE: real = 1.00000000E+000: Scales this functional

_AF: real = -7.77267500E-003: af parameter

_AP: real = -1.55453500E-002: ap parameter

_BF: real = 2.74203609E+001: bf parameter

_BP: real = 2.04562557E+001: bp parameter

_CF: real = 2.74203609E+001: cf parameter

_CP: real = 2.04562557E+001: cp parameter

_H: real = 6.67263200E-002: h parameter

GGA_C_CS1

A dynamical correlation functional

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_FT97

Filatov & Thiel correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_GAM

Minnesota GAM correlation functional

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 8.60548000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = -2.94135000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = 1.54176000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = -5.99825000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = -2.34119000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.31765000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 5.75592000E-001: u^1 coefficient for same-spin correlation

_CSS2: real = -3.43391000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = -5.77281000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 9.52448000E+000: u^4 coefficient for same-spin correlation

GGA_C_GAPC

GapC

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_GAPLOC

Gaploc

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_HYB_TAU_HCTH

correlation part of hyb-tau-hcth

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 8.04900000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 3.83880000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35470000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 3.91330000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.86000000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 3.97820000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -7.06940000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 3.47470000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

GGA_C_LM

Langreth & Mehl

SCALE: real = 1.00000000E+000: Scales this functional

_F: real = 1.50000000E-001: f parameter

GGA_C_LYP

Lee, Yang & Parr

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 4.91800000E-002: Parameter a of LYP

_B: real = 1.32000000E-001: Parameter b of LYP

_C: real = 2.53300000E-001: Parameter c of LYP

_D: real = 3.49000000E-001: Parameter d of LYP

GGA_C_LYPR

Short-range LYP by Ai, Fang, and Su

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 4.91800000E-002: Parameter a

_B: real = 1.32000000E-001: Parameter b

_C: real = 2.53300000E-001: Parameter c

_D: real = 3.49000000E-001: Parameter d

_M1: real = 1.52838428E-001: Parameter m1

_M2: real = 8.73362445E-001: Parameter m2

_OMEGA: real = 3.30000000E-001: Range-separation parameter

GGA_C_MGGAC

beta fitted to LC20 to be used with MGGAC

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 3.00000000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_N12

Minnesota N12 correlation functional

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 1.00000000E+000: u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24511000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -2.52893000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 1.44407000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = 1.96870000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = -5.53170000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 3.07958000E+001: u^2 coefficient for same-spin correlation

_CSS3: real = -5.64196000E+001: u^3 coefficient for same-spin correlation

_CSS4: real = 3.21250000E+001: u^4 coefficient for same-spin correlation

GGA_C_N12_SX

Minnesota N12-SX correlation functional

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 8.33615000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24128000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.06407000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = -1.60471000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = 2.51047000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.63373000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = -1.05450000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -7.29853000E-001: u^2 coefficient for same-spin correlation

_CSS3: real = 4.94024000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = -7.31760000E+000: u^4 coefficient for same-spin correlation

GGA_C_OPTC

Optimized correlation functional of Cohen and Handy

SCALE: real = 1.00000000E+000: Scales this functional

_C1: real = 1.10150000E+000: c1

_C2: real = 6.62500000E-001: c2

GGA_C_OP_B88

one-parameter progressive functional (B88 version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_OP_G96

one-parameter progressive functional (G96 version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_OP_PBE

one-parameter progressive functional (PBE version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_OP_PW91

one-parameter progressive functional (PW91 version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_OP_XALPHA

one-parameter progressive functional (Xalpha version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_P86

Perdew 86

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.66700000E-003: linear parameter in eq 6

_BB: real = 2.56800000E-003: constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001: constant in eq 9

_MALPHA: real = 2.32660000E-002: alpha in eq 6

_MBETA: real = 7.38900000E-006: beta in eq 6

_MDELTA: real = 4.72000000E-001: delta in eq 6

_MGAMMA: real = 8.72300000E+000: gamma in eq 6

GGA_C_P86VWN

Perdew 86 based on VWN5 correlation

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.66700000E-003: linear parameter in eq 6

_BB: real = 2.56800000E-003: constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001: constant in eq 9

_MALPHA: real = 2.32660000E-002: alpha in eq 6

_MBETA: real = 7.38900000E-006: beta in eq 6

_MDELTA: real = 4.72000000E-001: delta in eq 6

_MGAMMA: real = 8.72300000E+000: gamma in eq 6

GGA_C_P86VWN_FT

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

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.66700000E-003: linear parameter in eq 6

_BB: real = 2.56800000E-003: constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001: constant in eq 9

_MALPHA: real = 2.32660000E-002: alpha in eq 6

_MBETA: real = 7.38900000E-006: beta in eq 6

_MDELTA: real = 4.72000000E-001: delta in eq 6

_MGAMMA: real = 8.72300000E+000: gamma in eq 6

GGA_C_P86_FT

Perdew 86 with more accurate value for ftilde

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.66700000E-003: linear parameter in eq 6

_BB: real = 2.56800000E-003: constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001: constant in eq 9

_MALPHA: real = 2.32660000E-002: alpha in eq 6

_MBETA: real = 7.38900000E-006: beta in eq 6

_MDELTA: real = 4.72000000E-001: delta in eq 6

_MGAMMA: real = 8.72300000E+000: gamma in eq 6

GGA_C_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 4.30000000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 5.20000000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBELOC

Semilocal dynamical correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameters from Gaussian

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67263212E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_JRGX

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 3.75263643E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.38400000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 4.60000000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PBE_VWN

Perdew, Burke & Ernzerhof based on VWN correlation

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_REGTPSS

regularized TPSS correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_REVTCA

Tognetti, Cortona, Adamo (revised)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 5.30000000E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_SCAN_E0

GGA component of SCAN

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 5.00000000E-001: a0

_A1: real = -4.62334000E+000: a1

_A2: real = 8.00410000E+000: a2

_A3: real = -1.30226000E+002: a3

_A4: real = 3.82685000E+001: a4

_A5: real = 6.95599000E+001: a5

_B0: real = 5.00000000E-001: b0

_B1: real = 3.62334000E+000: b1

_B2: real = 9.36393000E+000: b2

_B3: real = 3.45114000E+001: b3

_B4: real = -1.85684000E+001: b4

_B5: real = -1.65190000E-001: b5

GGA_C_SOGGA11_X

To be used with HYB_GGA_X_SOGGA11_X

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 5.00000000E-001: a0

_A1: real = 7.82439000E+001: a1

_A2: real = 2.57211000E+001: a2

_A3: real = -1.38830000E+001: a3

_A4: real = -9.87375000E+000: a4

_A5: real = -1.41357000E+001: a5

_B0: real = 5.00000000E-001: b0

_B1: real = -7.92439000E+001: b1

_B2: real = 1.63725000E+001: b2

_B3: real = 2.08129000E+000: b3

_B4: real = 7.50769000E+000: b4

_B5: real = -1.01861000E+001: b5

GGA_C_SPBE

PBE correlation to be used with the SSB exchange

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 0.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002: beta constant

_GAMMA: real = 3.10906909E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_TAU_HCTH

correlation part of tau-hcth

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 6.52620000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 6.36380000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.40800000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = -3.37550000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.13850000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -9.08600000E-001: u^1 coefficient for same-spin correlation

_CSS2: real = -5.49000000E-002: u^2 coefficient for same-spin correlation

_CSS3: real = 1.74800000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

GGA_C_TCA

Tognetti, Cortona, Adamo

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_TM_LYP

Takkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 3.93000000E-002: Parameter a of LYP

_B: real = 2.10000000E-001: Parameter b of LYP

_C: real = 4.10000000E-001: Parameter c of LYP

_D: real = 1.50000000E-001: Parameter d of LYP

GGA_C_TM_PBE

Thakkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = -5.27280000E-002: beta constant

_GAMMA: real = -1.56000000E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_W94

Wilson 94 (Eq. 25)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_WI

Wilson & Ivanov

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = -6.52000000E-003: a parameter

_B: real = 7.00000000E-004: b parameter

_C: real = 2.10000000E-001: c parameter

_D: real = 2.00000000E-003: d parameter

_K: real = 1.00000000E-003: k parameter

GGA_C_WI0

Wilson & Ivanov initial version

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = -4.40000000E-001: a parameter

_B: real = 3.24070000E-003: b parameter

_C: real = 7.80000000E+000: c parameter

_D: real = 7.30000000E-003: d parameter

_K: real = 3.11000000E-004: k parameter

GGA_C_WL

Wilson & Levy

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 1.00000000E+000: Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.98090000E-002: beta constant

_GAMMA: real = 2.04335577E-002: (1 - ln(2))/Pi^2 in the PBE

GGA_C_ZPBEINT

spin-dependent gradient correction to PBEint

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_ZPBESOL

spin-dependent gradient correction to PBEsol

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_ZVPBEINT

another spin-dependent correction to PBEint

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_ZVPBELOC

PBEloc variation with enhanced compatibility with exact exchange

SCALE: real = 1.00000000E+000: Scales this functional

GGA_C_ZVPBESOL

another spin-dependent correction to PBEsol

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_ABSP1

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

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_ABSP2

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

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_ABSP3

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

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_ABSP4

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

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_APBEINT

interpolated version of APBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_BALTIN

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

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 5.55555556E-001: Lambda

GGA_K_DK

DePristo and Kress

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.00000000E+000: constant term in numerator

_A1: real = 2.89491527E-003: coefficient for x^2 in numerator

_A2: real = 1.32613122E-004: coefficient for x^4 in numerator

_A3: real = -5.54039864E-007: coefficient for x^6 in numerator

_A4: real = 2.29777723E-009: coefficient for x^8 in numerator

_B0: real = 1.00000000E+000: constant term in denominator

_B1: real = -1.52363962E-004: coefficient for x^2 in denominator

_B2: real = 9.28407210E-005: coefficient for x^4 in denominator

_B3: real = 8.39862070E-008: coefficient for x^6 in denominator

_B4: real = 0.00000000E+000: coefficient for x^8 in denominator

GGA_K_ERNZERHOF

Ernzerhof

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.35000000E+002: constant term in numerator

_A1: real = 4.60748620E-001: coefficient for x^2 in numerator

_A2: real = 1.35388578E-003: coefficient for x^4 in numerator

_A3: real = 0.00000000E+000: coefficient for x^6 in numerator

_A4: real = 0.00000000E+000: coefficient for x^8 in numerator

_B0: real = 1.35000000E+002: constant term in denominator

_B1: real = 4.93659235E-002: coefficient for x^2 in denominator

_B2: real = 0.00000000E+000: coefficient for x^4 in denominator

_B3: real = 0.00000000E+000: coefficient for x^6 in denominator

_B4: real = 0.00000000E+000: coefficient for x^8 in denominator

GGA_K_EXP4

Intermediate form between PBE3 and PBE4

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_FR_B88

Fuentealba & Reyes (B88 version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_FR_PW86

Fuentealba & Reyes (PW86 version)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_GDS08

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_GE2

Second-order gradient expansion of the kinetic energy density

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 1.11111111E-001: Lambda

GGA_K_GHDS10

As GDS08 but for an electron gas with spin

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_GHDS10R

Reparametrized GHDS10

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_GOLDEN

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

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 2.88888889E-001: Lambda

GGA_K_GP85

gamma-TFvW form by Ghosh and Parr

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_GR

gamma-TFvW form by Gazquez and Robles

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_LC94

Lembarki & Chermette

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 9.39070000E-002: a parameter

_ALPHA: real = 1.00000000E+002: alpha parameter

_B: real = 7.63200000E+001: b parameter

_C: real = 2.66080000E-001: c parameter

_D: real = -8.09615000E-002: d parameter

_EXPO: real = 4.00000000E+000: exponent

_F: real = 5.77670000E-005: f parameter

GGA_K_LGAP

LGAP by Constantin et al

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.00000000E-001: kappa parameter

_MU1: real = 1.63750000E-002: mu1 parameter

_MU2: real = 2.31734070E-001: mu2 parameter

_MU3: real = 3.65365165E-002: mu3 parameter

GGA_K_LGAP_GE

LGAP-GE by Constantin et al

SCALE: real = 1.00000000E+000: Scales this functional

_MU1: real = 1.31000000E-002: mu1 parameter

_MU2: real = 1.85280000E-001: mu2 parameter

_MU3: real = 2.62000000E-002: mu3 parameter

GGA_K_LIEB

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

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 1.85909191E-001: Lambda

GGA_K_LKT

Luo-Karasiev-Trickey GGA kinetic

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.30000000E+000: a

GGA_K_LLP

Lee, Lee & Parr

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_LUDENA

gamma-TFvW form by Ludena

N: real = 1.00000000E+000: Number of electrons

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_MEYER

Meyer, Wang, and Young

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_OL1

Ou-Yang and Levy v.1

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_OL2

Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_PBE2

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 2.94200000E-001: a

_C1: real = 2.03090000E+000: c1

_C2: real = 0.00000000E+000: c2

_C3: real = 0.00000000E+000: c3

GGA_K_PBE3

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 4.13550000E+000: a

_C1: real = -3.74250000E+000: c1

_C2: real = 5.02580000E+001: c2

_C3: real = 0.00000000E+000: c3

GGA_K_PBE4

Four parameter PBE-like expansion

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.71070000E+000: a

_C1: real = -7.23330000E+000: c1

_C2: real = 6.16450000E+001: c2

_C3: real = -9.36830000E+001: c3

GGA_K_PEARSON

Pearson 1992

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_PERDEW

Perdew

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.00000000E+000: constant term in numerator

_A1: real = 1.45458339E+000: coefficient for x^2 in numerator

_A2: real = 4.43216173E-003: coefficient for x^4 in numerator

_A3: real = 0.00000000E+000: coefficient for x^6 in numerator

_A4: real = 0.00000000E+000: coefficient for x^8 in numerator

_B0: real = 1.00000000E+000: constant term in denominator

_B1: real = 1.45153587E+000: coefficient for x^2 in denominator

_B2: real = 0.00000000E+000: coefficient for x^4 in denominator

_B3: real = 0.00000000E+000: coefficient for x^6 in denominator

_B4: real = 0.00000000E+000: coefficient for x^8 in denominator

GGA_K_PG1

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

SCALE: real = 1.00000000E+000: Scales this functional

_MU: real = 1.00000000E+000: Prefactor in exponent

GGA_K_RATIONAL_P

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

SCALE: real = 1.00000000E+000: Scales this functional

_C2: real = 7.68700000E-001: Coefficient for s^2

_P: real = 1.50000000E+000: Exponent

GGA_K_REVAPBE

revised APBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_REVAPBEINT

interpolated version of revAPBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TFVW

Thomas-Fermi plus von Weiszaecker correction

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 1.00000000E+000: Lambda

GGA_K_TFVW_OPT

empirically optimized gamma-TFvW form

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 6.97000000E-001: Gamma

_LAMBDA: real = 5.99000000E-001: Lambda

GGA_K_THAKKAR

Thakkar 1992

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TKVLN

Trickey, Karasiev, and Vela

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TW1

Tran and Wesolowski set 1 (Table II)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TW2

Tran and Wesolowski set 2 (Table II)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TW3

Tran and Wesolowski set 3 (Table II)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_TW4

Tran and Wesolowski set 4 (Table II)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_K_VJKS

Vitos, Johansson, Kollar, and Skriver

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.00000000E+000: constant term in numerator

_A1: real = 1.47176273E-002: coefficient for x^2 in numerator

_A2: real = 0.00000000E+000: coefficient for x^4 in numerator

_A3: real = -1.92041595E-007: coefficient for x^6 in numerator

_A4: real = 0.00000000E+000: coefficient for x^8 in numerator

_B0: real = 1.00000000E+000: constant term in denominator

_B1: real = 1.07140509E-002: coefficient for x^2 in denominator

_B2: real = 1.16704954E-005: coefficient for x^4 in denominator

_B3: real = 0.00000000E+000: coefficient for x^6 in denominator

_B4: real = 0.00000000E+000: coefficient for x^8 in denominator

GGA_K_VSK

Vitos, Skriver, and Kollar

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.00000000E+000: constant term in numerator

_A1: real = 2.89491527E-003: coefficient for x^2 in numerator

_A2: real = 0.00000000E+000: coefficient for x^4 in numerator

_A3: real = 1.00849663E-007: coefficient for x^6 in numerator

_A4: real = 0.00000000E+000: coefficient for x^8 in numerator

_B0: real = 1.00000000E+000: constant term in denominator

_B1: real = -1.52363962E-004: coefficient for x^2 in denominator

_B2: real = 3.67722064E-006: coefficient for x^4 in denominator

_B3: real = 0.00000000E+000: coefficient for x^6 in denominator

_B4: real = 0.00000000E+000: coefficient for x^8 in denominator

GGA_K_VT84F

VT84F by Karasiev et al

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.29650000E+000: alpha parameter

_MU: real = 2.77800000E+000: mu parameter

GGA_K_VW

von Weiszaecker correction to Thomas-Fermi

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 0.00000000E+000: Gamma

_LAMBDA: real = 1.00000000E+000: Lambda

GGA_K_YT65

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

SCALE: real = 1.00000000E+000: Scales this functional

_GAMMA: real = 1.00000000E+000: Gamma

_LAMBDA: real = 2.00000000E-001: Lambda

GGA_XC_B97_3C

Becke 97-3c by Grimme et. al.

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 6.35047000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 5.53210300E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.53015750E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.43788000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -1.44442000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 1.63743600E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.07661600E+000: u^0 coefficient for exchange

_CX1: real = -4.69912000E-001: u^1 coefficient for exchange

_CX2: real = 3.32244200E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

GGA_XC_B97_D

Becke 97-D

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 6.90410000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 6.30270000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49712000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.23400000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -1.56208000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 1.94293000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.08662000E+000: u^0 coefficient for exchange

_CX1: real = -5.21270000E-001: u^1 coefficient for exchange

_CX2: real = 3.25429000E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

GGA_XC_B97_GGA1

Becke 97 GGA-1

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 7.96100000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 5.70600000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49820000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.88300000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -2.11700000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 2.32350000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.10680000E+000: u^0 coefficient for exchange

_CX1: real = -8.76500000E-001: u^1 coefficient for exchange

_CX2: real = 4.26390000E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

GGA_XC_BEEFVDW

BEEF-vdW exchange-correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_EDF1

EDF1

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_HCTH_120

HCTH/120

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 5.14730000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 6.92982000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -2.47073000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 2.31098000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -1.13234000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.89508000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -2.60699000E-001: u^1 coefficient for same-spin correlation

_CSS2: real = 4.32917000E-001: u^2 coefficient for same-spin correlation

_CSS3: real = -1.99247000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 2.48531000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.09163000E+000: u^0 coefficient for exchange

_CX1: real = -7.47215000E-001: u^1 coefficient for exchange

_CX2: real = 5.07833000E+000: u^2 coefficient for exchange

_CX3: real = -4.10746000E+000: u^3 coefficient for exchange

_CX4: real = 1.17173000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_147

HCTH/147

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 5.42352000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 7.01464000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -2.83822000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 3.50329000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -2.04284000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62576000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 1.71436000E-002: u^1 coefficient for same-spin correlation

_CSS2: real = -1.30636000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 1.05747000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 8.85429000E-001: u^4 coefficient for same-spin correlation

_CX0: real = 1.09025000E+000: u^0 coefficient for exchange

_CX1: real = -7.99194000E-001: u^1 coefficient for exchange

_CX2: real = 5.57212000E+000: u^2 coefficient for exchange

_CX3: real = -5.86760000E+000: u^3 coefficient for exchange

_CX4: real = 3.04544000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_407

HCTH/407

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 5.89076000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 4.42374000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.92218000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 4.25721000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -4.20052000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.18777000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = -2.40292000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 5.61741000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = -9.17923000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 6.24798000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.08184000E+000: u^0 coefficient for exchange

_CX1: real = -5.18339000E-001: u^1 coefficient for exchange

_CX2: real = 3.42562000E+000: u^2 coefficient for exchange

_CX3: real = -2.62901000E+000: u^3 coefficient for exchange

_CX4: real = 2.28855000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_407P

HCTH/407+

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 7.36040000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 3.02700000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.00750000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 2.06110000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -2.94180000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.03020000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -1.04790000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 4.98070000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = -1.28900000E+001: u^3 coefficient for same-spin correlation

_CSS4: real = 9.64460000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.08018000E+000: u^0 coefficient for exchange

_CX1: real = -4.11700000E-001: u^1 coefficient for exchange

_CX2: real = 2.43680000E+000: u^2 coefficient for exchange

_CX3: real = 1.38900000E+000: u^3 coefficient for exchange

_CX4: real = -1.35290000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_93

HCTH/93

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 7.29974000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 3.35287000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.15430000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 8.08564000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = -4.47857000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22601000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -3.38622000E-002: u^1 coefficient for same-spin correlation

_CSS2: real = -1.25170000E-002: u^2 coefficient for same-spin correlation

_CSS3: real = -8.02496000E-001: u^3 coefficient for same-spin correlation

_CSS4: real = 1.55396000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.09320000E+000: u^0 coefficient for exchange

_CX1: real = -7.44056000E-001: u^1 coefficient for exchange

_CX2: real = 5.59920000E+000: u^2 coefficient for exchange

_CX3: real = -6.78549000E+000: u^3 coefficient for exchange

_CX4: real = 4.49357000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_P14

HCTH p=1/4

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 8.21827000E-002: u^0 coefficient for opposite-spin correlation

_COS1: real = 4.56466000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35529000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = 1.33820000E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -3.17493000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.82414000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = 3.18843000E-002: u^1 coefficient for same-spin correlation

_CSS2: real = -1.78512000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 2.39795000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = -8.76909000E-001: u^4 coefficient for same-spin correlation

_CX0: real = 1.03161000E+000: u^0 coefficient for exchange

_CX1: real = -3.60781000E-001: u^1 coefficient for exchange

_CX2: real = 3.51994000E+000: u^2 coefficient for exchange

_CX3: real = -4.95944000E+000: u^3 coefficient for exchange

_CX4: real = 2.41165000E+000: u^4 coefficient for exchange

GGA_XC_HCTH_P76

HCTH p=7/6

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 1.92949000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = -5.73335000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = 5.08757000E+001: u^2 coefficient for opposite-spin correlation

_COS3: real = -1.35475000E+002: u^3 coefficient for opposite-spin correlation

_COS4: real = 1.01268000E+002: u^4 coefficient for opposite-spin correlation

_CSS0: real = -3.92143000E+000: u^0 coefficient for same-spin correlation

_CSS1: real = -1.10098000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -9.14050000E-002: u^2 coefficient for same-spin correlation

_CSS3: real = -8.59723000E-001: u^3 coefficient for same-spin correlation

_CSS4: real = 2.07184000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.16525000E+000: u^0 coefficient for exchange

_CX1: real = -5.83033000E-001: u^1 coefficient for exchange

_CX2: real = 2.51769000E+000: u^2 coefficient for exchange

_CX3: real = 3.81278000E+000: u^3 coefficient for exchange

_CX4: real = -5.45906000E+000: u^4 coefficient for exchange

GGA_XC_HLE16

high local exchange 2016

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 2.94538000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 2.21187000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -9.61090000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 2.12860500E+001: u^3 coefficient for opposite-spin correlation

_COS4: real = -2.10026000E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.93885000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -1.20146000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 2.80870500E+000: u^2 coefficient for same-spin correlation

_CSS3: real = -4.58961500E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 3.12399000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 1.35230000E+000: u^0 coefficient for exchange

_CX1: real = -6.47923750E-001: u^1 coefficient for exchange

_CX2: real = 4.28202500E+000: u^2 coefficient for exchange

_CX3: real = -3.28626250E+000: u^3 coefficient for exchange

_CX4: real = 2.86068750E+000: u^4 coefficient for exchange

GGA_XC_KT1

Keal and Tozer, version 1

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_KT2

Keal and Tozer, version 2

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_KT3

Keal and Tozer, version 3

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_MOHLYP

Functional for organometallic chemistry

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_MOHLYP2

Functional for barrier heights

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_MPWLYP1W

mPWLYP1w

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_NCAP

NCAP exchange + P86 correlation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_OBLYP_D

oBLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_OPBE_D

oPBE-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_OPWLYP_D

oPWLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_PBE1W

PBE1W

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_PBELYP1W

PBELYP1W

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_TH1

Tozer and Handy v. 1

SCALE: real = 1.00000000E+000: Scales this functional

_W_0: real = -7.28255000E-001: w[0]

_W_10: real = 4.61795000E-002: w[10]

_W_11: real = -7.57191000E-003: w[11]

_W_12: real = -2.42717000E-003: w[12]

_W_13: real = 4.28140000E-002: w[13]

_W_14: real = -7.44891000E-002: w[14]

_W_15: real = 3.86577000E-002: w[15]

_W_16: real = -3.52519000E-001: w[16]

_W_17: real = 2.19805000E+000: w[17]

_W_18: real = -3.72927000E+000: w[18]

_W_19: real = 1.94441000E+000: w[19]

_W_1: real = 3.31699000E-001: w[1]

_W_20: real = 1.28877000E-001: w[20]

_W_2: real = -1.02946000E+000: w[2]

_W_3: real = 2.35703000E-001: w[3]

_W_4: real = -8.76221000E-002: w[4]

_W_5: real = 1.40854000E-001: w[5]

_W_6: real = 3.36982000E-002: w[6]

_W_7: real = -3.53615000E-002: w[7]

_W_8: real = 4.97930000E-003: w[8]

_W_9: real = -6.45900000E-002: w[9]

GGA_XC_TH2

Tozer and Handy v. 2

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_TH3

Tozer and Handy v. 3

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_TH4

Tozer and Handy v. 4

SCALE: real = 1.00000000E+000: Scales this functional

GGA_XC_TH_FC

Tozer and Handy v. FC

SCALE: real = 1.00000000E+000: Scales this functional

_W_0: real = -8.64448000E-001: w[0]

_W_10: real = 5.56080000E-002: w[10]

_W_11: real = -9.36227000E-003: w[11]

_W_12: real = 0.00000000E+000: w[12]

_W_13: real = 0.00000000E+000: w[13]

_W_14: real = 0.00000000E+000: w[14]

_W_15: real = 0.00000000E+000: w[15]

_W_16: real = 0.00000000E+000: w[16]

_W_17: real = 0.00000000E+000: w[17]

_W_18: real = 0.00000000E+000: w[18]

_W_19: real = 0.00000000E+000: w[19]

_W_1: real = 5.65130000E-001: w[1]

_W_20: real = 0.00000000E+000: w[20]

_W_2: real = -1.27306000E+000: w[2]

_W_3: real = 3.09681000E-001: w[3]

_W_4: real = -2.87658000E-001: w[4]

_W_5: real = 5.88767000E-001: w[5]

_W_6: real = -2.52700000E-001: w[6]

_W_7: real = 2.23563000E-002: w[7]

_W_8: real = 1.40131000E-002: w[8]

_W_9: real = -8.26608000E-002: w[9]

GGA_XC_TH_FCFO

Tozer and Handy v. FCFO

SCALE: real = 1.00000000E+000: Scales this functional

_W_0: real = -8.64448000E-001: w[0]

_W_10: real = 5.56080000E-002: w[10]

_W_11: real = -9.36227000E-003: w[11]

_W_12: real = -6.77146000E-003: w[12]

_W_13: real = 5.15199000E-002: w[13]

_W_14: real = -8.74213000E-002: w[14]

_W_15: real = 4.23827000E-002: w[15]

_W_16: real = 4.31940000E-001: w[16]

_W_17: real = -6.91153000E-001: w[17]

_W_18: real = -6.37866000E-001: w[18]

_W_19: real = 1.07565000E+000: w[19]

_W_1: real = 5.65130000E-001: w[1]

_W_20: real = 0.00000000E+000: w[20]

_W_2: real = -1.27306000E+000: w[2]

_W_3: real = 3.09681000E-001: w[3]

_W_4: real = -2.87658000E-001: w[4]

_W_5: real = 5.88767000E-001: w[5]

_W_6: real = -2.52700000E-001: w[6]

_W_7: real = 2.23563000E-002: w[7]

_W_8: real = 1.40131000E-002: w[8]

_W_9: real = -8.26608000E-002: w[9]

GGA_XC_TH_FCO

Tozer and Handy v. FCO

SCALE: real = 1.00000000E+000: Scales this functional

_W_0: real = -9.62998000E-001: w[0]

_W_10: real = 3.83072000E-002: w[10]

_W_11: real = -5.26905000E-003: w[11]

_W_12: real = -3.81514000E-003: w[12]

_W_13: real = 3.21541000E-002: w[13]

_W_14: real = -5.68280000E-002: w[14]

_W_15: real = 2.88585000E-002: w[15]

_W_16: real = 3.68326000E-001: w[16]

_W_17: real = -3.28799000E-001: w[17]

_W_18: real = -1.22595000E+000: w[18]

_W_19: real = 1.36412000E+000: w[19]

_W_1: real = 8.60233000E-001: w[1]

_W_20: real = 0.00000000E+000: w[20]

_W_2: real = -1.54092000E+000: w[2]

_W_3: real = 3.81602000E-001: w[3]

_W_4: real = -2.10208000E-001: w[4]

_W_5: real = 3.91496000E-001: w[5]

_W_6: real = -1.07660000E-001: w[6]

_W_7: real = -1.05324000E-002: w[7]

_W_8: real = 8.37384000E-003: w[8]

_W_9: real = -6.17859000E-002: w[9]

GGA_XC_TH_FL

Tozer and Handy v. FL

SCALE: real = 1.00000000E+000: Scales this functional

_W_0: real = -1.06141000E+000: w[0]

_W_10: real = 0.00000000E+000: w[10]

_W_11: real = 0.00000000E+000: w[11]

_W_12: real = 0.00000000E+000: w[12]

_W_13: real = 0.00000000E+000: w[13]

_W_14: real = 0.00000000E+000: w[14]

_W_15: real = 0.00000000E+000: w[15]

_W_16: real = 0.00000000E+000: w[16]

_W_17: real = 0.00000000E+000: w[17]

_W_18: real = 0.00000000E+000: w[18]

_W_19: real = 0.00000000E+000: w[19]

_W_1: real = 8.98203000E-001: w[1]

_W_20: real = 0.00000000E+000: w[20]

_W_2: real = -1.34439000E+000: w[2]

_W_3: real = 3.02369000E-001: w[3]

_W_4: real = 0.00000000E+000: w[4]

_W_5: real = 0.00000000E+000: w[5]

_W_6: real = 0.00000000E+000: w[6]

_W_7: real = 0.00000000E+000: w[7]

_W_8: real = 0.00000000E+000: w[8]

_W_9: real = 0.00000000E+000: w[9]

GGA_XC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 5.90000000E+000: VV10 b parameter

_C: real = 9.30000000E-003: VV10 C parameter

GGA_XC_XLYP

XLYP

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_2D_B86

Becke 86 in 2D

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_2D_B86_MGC

Becke 86 with modified gradient correction for 2D

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_2D_B88

Becke 88 in 2D

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_2D_PBE

Perdew, Burke & Ernzerhof in 2D

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_AIRY

Constantin et al based on the Airy gas

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_AK13

Armiento & Kuemmel 2013

SCALE: real = 1.00000000E+000: Scales this functional

_B1: real = 1.74959016E+000: B1

_B2: real = -1.62613337E+000: B2

GGA_X_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 2.80400000E+000: alpha

_C: real = 7.16800000E-001: c

GGA_X_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.60000000E-001: Coefficient of the 2nd order expansion

GGA_X_B86

Becke 86

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 3.86878069E-003: Small x limit

_GAMMA: real = 4.00000000E-003: Parameter in the denominator

_OMEGA: real = 1.00000000E+000: Exponent of denominator

GGA_X_B86_MGC

Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 4.02997989E-003: Small x limit

_GAMMA: real = 7.00000000E-003: Parameter in the denominator

_OMEGA: real = 8.00000000E-001: Exponent of denominator

GGA_X_B86_R

Revised Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 2.03151949E-003: Small x limit

_GAMMA: real = 2.85566417E-003: Parameter in the denominator

_OMEGA: real = 8.00000000E-001: Exponent of denominator

GGA_X_B88

Becke 88

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 4.20000000E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88M

Becke 88 reoptimized to be used with tau1

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 4.50000000E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_B88_6311G

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

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 5.10000000E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_BAYESIAN

Bayesian best fit for the enhancement factor

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_BCGP

Burke, Cancio, Gould, and Pittalis

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.49000000E-001: Coefficient of the 2nd order expansion

GGA_X_BEEFVDW

BEEF-vdW exchange

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_BPCCAC

BPCCAC (GRAC for the energy)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_C09X

C09x to be used with the VdW of Rutgers-Chalmers

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_CAP

Correct Asymptotic Potential

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHAOAX: real = -2.19514973E-001: alphaoAx

_C: real = 5.24053395E-002: c

GGA_X_CHACHIYO

Chachiyo exchange

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_DK87_R1

dePristo & Kress 87 version R1

SCALE: real = 1.00000000E+000: Scales this functional

_A1: real = 8.61504000E-001: a1 parameter

_ALPHA: real = 1.00000000E+000: alpha parameter

_B1: real = 4.42860000E-002: b1 parameter

GGA_X_DK87_R2

dePristo & Kress 87 version R2

SCALE: real = 1.00000000E+000: Scales this functional

_A1: real = 8.61213000E-001: a1 parameter

_ALPHA: real = 9.80000000E-001: alpha parameter

_B1: real = 4.20760000E-002: b1 parameter

GGA_X_EB88

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

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 3.96850263E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_ECMV92

Engel, Chevary, Macdonald and Vosko

SCALE: real = 1.00000000E+000: Scales this functional

_A1: real = 2.78428000E+001: a1

_A2: real = 1.17683000E+001: a2

_A3: real = 0.00000000E+000: a3

_B1: real = 2.75026000E+001: b1

_B2: real = 5.77280000E+000: b2

_B3: real = 0.00000000E+000: b3

GGA_X_EV93

Engel and Vosko

SCALE: real = 1.00000000E+000: Scales this functional

_A1: real = 1.64712700E+000: a1

_A2: real = 9.80118000E-001: a2

_A3: real = 1.73990000E-002: a3

_B1: real = 1.52367100E+000: b1

_B2: real = 3.67229000E-001: b2

_B3: real = 1.12820000E-002: b3

GGA_X_FD_LB94

Functional derivative recovered from the stray LB94 potential

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 5.00000000E-002: beta parameter

GGA_X_FD_REVLB94

Revised FD_LB94

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 4.00000000E-003: beta parameter

GGA_X_FT97_A

Filatov & Thiel 97 (version A)

SCALE: real = 1.00000000E+000: Scales this functional

_BETA0: real = 2.93000000E-003: beta0

_BETA1: real = 0.00000000E+000: beta1

_BETA2: real = 0.00000000E+000: beta2

GGA_X_FT97_B

Filatov & Thiel 97 (version B)

SCALE: real = 1.00000000E+000: Scales this functional

_BETA0: real = 2.91364400E-003: beta0

_BETA1: real = 9.47416900E-004: beta1

_BETA2: real = 6.25574632E+006: beta2

GGA_X_G96

Gill 96

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_GAM

Minnesota GAM exhange functional

SCALE: real = 1.00000000E+000: Scales this functional

_CC00: real = 1.32730000E+000: _CC00

_CC01: real = 8.86102000E-001: _CC01

_CC02: real = -5.73833000E+000: _CC02

_CC03: real = 8.60197000E+000: _CC03

_CC10: real = -7.86018000E-001: _CC10

_CC11: real = -4.78787000E+000: _CC11

_CC12: real = 3.90989000E+000: _CC12

_CC13: real = -2.11611000E+000: _CC13

_CC20: real = 8.02575000E-001: _CC20

_CC21: real = 1.44363000E+001: _CC21

_CC22: real = 8.42735000E+000: _CC22

_CC23: real = -6.21552000E+000: _CC23

_CC30: real = -1.42331000E-001: _CC30

_CC31: real = -1.34598000E+001: _CC31

_CC32: real = 1.52355000E+000: _CC32

_CC33: real = -1.00530000E+001: _CC33

GGA_X_GG99

Gilbert and Gill 1999

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_HJS_B88

HJS screened exchange B88 version

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 9.68615000E-003: a0

_A1: real = -2.42498000E-002: a1

_A2: real = 2.59009000E-002: a2

_A3: real = -1.36606000E-002: a3

_A4: real = 3.09606000E-003: a4

_A5: real = -7.32583000E-005: a5

_B0: real = -2.50356000E+000: b0

_B1: real = 2.79656000E+000: b1

_B2: real = -1.79401000E+000: b2

_B3: real = 7.14888000E-001: b3

_B4: real = -1.65924000E-001: b4

_B5: real = 1.18379000E-002: b5

_B6: real = 3.78060000E-003: b6

_B7: real = -1.57905000E-004: b7

_B8: real = 1.45323000E-006: b8

_OMEGA: real = 1.10000000E-001: omega

GGA_X_HJS_B88_V2

HJS screened exchange B88 corrected version

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.53933000E-002: a0

_A1: real = -6.73075000E-002: a1

_A2: real = 8.91476000E-002: a2

_A3: real = -4.54168000E-002: a3

_A4: real = -7.65813000E-003: a4

_A5: real = 1.42506000E-002: a5

_B0: real = -2.65060000E+000: b0

_B1: real = 3.91108000E+000: b1

_B2: real = -3.31509000E+000: b2

_B3: real = 1.54485000E+000: b3

_B4: real = -1.98386000E-001: b4

_B5: real = -1.36112000E-001: b5

_B6: real = 6.47862000E-002: b6

_B7: real = 1.59586000E-002: b7

_B8: real = -2.45066000E-004: b8

_OMEGA: real = 1.10000000E-001: omega

GGA_X_HJS_B97X

HJS screened exchange B97x version

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.73550000E-003: a0

_A1: real = 4.32970000E-002: a1

_A2: real = -6.69379000E-002: a2

_A3: real = 6.99060000E-002: a3

_A4: real = -4.74635000E-002: a4

_A5: real = 1.53092000E-002: a5

_B0: real = 1.58279000E+001: b0

_B1: real = -2.68145000E+001: b1

_B2: real = 1.78127000E+001: b2

_B3: real = -5.98246000E+000: b3

_B4: real = 1.25408000E+000: b4

_B5: real = -2.70783000E-001: b5

_B6: real = 9.19536000E-002: b6

_B7: real = -1.40960000E-002: b7

_B8: real = 4.54660000E-003: b8

_OMEGA: real = 1.10000000E-001: omega

GGA_X_HJS_PBE

HJS screened exchange PBE version

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.59941000E-002: a0

_A1: real = 8.52995000E-002: a1

_A2: real = -1.60368000E-001: a2

_A3: real = 1.52645000E-001: a3

_A4: real = -9.71263000E-002: a4

_A5: real = 4.22061000E-002: a5

_B0: real = 5.33319000E+000: b0

_B1: real = -1.24780000E+001: b1

_B2: real = 1.10988000E+001: b2

_B3: real = -5.11013000E+000: b3

_B4: real = 1.71468000E+000: b4

_B5: real = -6.10380000E-001: b5

_B6: real = 3.07555000E-001: b6

_B7: real = -7.70547000E-002: b7

_B8: real = 3.34840000E-002: b8

_OMEGA: real = 1.10000000E-001: omega

GGA_X_HJS_PBE_SOL

HJS screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 4.73330000E-003: a0

_A1: real = 4.03304000E-002: a1

_A2: real = -5.74615000E-002: a2

_A3: real = 4.35395000E-002: a3

_A4: real = -2.16251000E-002: a4

_A5: real = 6.37210000E-003: a5

_B0: real = 8.52056000E+000: b0

_B1: real = -1.39885000E+001: b1

_B2: real = 9.28583000E+000: b2

_B3: real = -3.27287000E+000: b3

_B4: real = 8.43499000E-001: b4

_B5: real = -2.35543000E-001: b5

_B6: real = 8.47074000E-002: b6

_B7: real = -1.71561000E-002: b7

_B8: real = 5.05520000E-003: b8

_OMEGA: real = 1.10000000E-001: omega

GGA_X_HTBS

Haas, Tran, Blaha, and Schwarz

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_ITYH

Short-range recipe for B88 functional - erf

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 2.00000000E-001: screening parameter

GGA_X_ITYH_OPTX

Short-range recipe for OPTX functional

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.05151000E+000: a

_B: real = 1.53858184E+000: b

_GAMMA: real = 6.00000000E-003: gamma

_OMEGA: real = 2.00000000E-001: omega

GGA_X_ITYH_PBE

Short-range recipe for PBE functional

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

_OMEGA: real = 3.30000000E-001: Range-separation parameter

GGA_X_KGG99

Gilbert and Gill 1999 (mixed)

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_KT1

Exchange part of Keal and Tozer version 1

SCALE: real = 1.00000000E+000: Scales this functional

_DELTA: real = 1.00000000E-001: delta

_GAMMA: real = -6.00000000E-003: gamma

GGA_X_LAG

Local Airy Gas

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_LAMBDA_CH_N

lambda_CH(N) version of PBE

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 2.19514973E-001: Asymptotic value of the enhancement function

_MU: real = 2.21500000E+000: Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023: Number of electrons

GGA_X_LAMBDA_LO_N

lambda_LO(N) version of PBE

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 2.19514973E-001: Asymptotic value of the enhancement function

_MU: real = 2.27300000E+000: Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023: Number of electrons

GGA_X_LAMBDA_OC2_N

lambda_OC2(N) version of PBE

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 2.19514973E-001: Asymptotic value of the enhancement function

_MU: real = 2.00000000E+000: Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023: Number of electrons

GGA_X_LB

van Leeuwen & Baerends

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_LBM

van Leeuwen & Baerends modified

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_LG93

Lacks & Gordon 93

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_LSPBE

lsPBE, a PW91-like modification of PBE exchange

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.45165000E-003: Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion of the full Lspbe functional

GGA_X_LSRPBE

lsRPBE, a PW91-like modification of RPBE

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 6.80892000E-003: Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion of the full Lspbe functional

GGA_X_LV_RPW86

Berland and Hyldgaard

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_MB88

Modified Becke 88 for proton transfer

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 1.10000000E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_MPBE

Adamo & Barone modification to PBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_MPW91

mPW91 of Adamo & Barone

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+002: parameter of the exponential term

_BT: real = 4.26000000E-003: a = 6 bt/X2S

_EXPO: real = 3.72000000E+000: exponent of the power in the numerator

GGA_X_N12

Minnesota N12 exchange functional

SCALE: real = 1.00000000E+000: Scales this functional

_CC00: real = 1.00000000E+000: _CC00

_CC01: real = 5.07880000E-001: _CC01

_CC02: real = 1.68233000E-001: _CC02

_CC03: real = 1.28887000E-001: _CC03

_CC10: real = 8.60211000E-002: _CC10

_CC11: real = -1.71008000E+001: _CC11

_CC12: real = 6.50814000E+001: _CC12

_CC13: real = -7.01726000E+001: _CC13

_CC20: real = -3.90755000E-001: _CC20

_CC21: real = 5.13392000E+001: _CC21

_CC22: real = -1.66220000E+002: _CC22

_CC23: real = 1.42738000E+002: _CC23

_CC30: real = 4.03611000E-001: _CC30

_CC31: real = -3.44631000E+001: _CC31

_CC32: real = 7.61661000E+001: _CC32

_CC33: real = -2.41834000E+000: _CC33

GGA_X_NCAP

Nearly correct asymptotic potential

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 3.45111717E-001: alpha

_BETA: real = 1.80856967E-002: beta

_MU: real = 2.19514973E-001: mu

_ZETA: real = 3.04121419E-001: zeta

GGA_X_NCAPR

Nearly correct asymptotic potential revised

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 3.43151038E-001: alpha

_BETA: real = 1.79829466E-002: beta

_MU: real = 2.19514973E-001: mu

_ZETA: real = 5.00000000E-001: zeta

GGA_X_OL2

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

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 9.56457403E-002: aa

_BB: real = 9.56457403E-002: bb

_CC: real = 4.09883361E+000: cc

GGA_X_OPTB86B_VDW

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

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 2.03151949E-003: Small x limit

_GAMMA: real = 2.03151949E-003: Parameter in the denominator

_OMEGA: real = 8.00000000E-001: Exponent of denominator

GGA_X_OPTB88_VDW

opt-Becke 88 for vdW

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 3.36865924E-003: beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.98131701E+000: gamma should be 6 to get the right asymptotics of Ex

GGA_X_OPTPBE_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_OPTX

Handy & Cohen OPTX 01

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.05151000E+000: a

_B: real = 1.53858184E+000: b

_GAMMA: real = 6.00000000E-003: gamma

GGA_X_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

GGA_X_PBEA

Madsen 07

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 4.37000000E-001: Asymptotic value of the enhancement function

_MU: real = 3.46000000E-001: Coefficient of the 2nd order expansion

GGA_X_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.97000000E-001: defines the width of the interpolation

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MUGE: real = 1.23456790E-001: Limiting value for small s

_MUPBE: real = 2.19514973E-001: Limiting value for large s

GGA_X_PBEK1_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 1.00000000E+000: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

GGA_X_PBEPOW

PBE power

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_PBETRANS

Gradient-regulated connection-based correction for the PBE exchange

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_PBE_GAUSSIAN

Perdew, Burke & Ernzerhof with parameter values used in Gaussian

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000424E-001: Asymptotic value of the enhancement function

_MU: real = 2.19510241E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_JSJR

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 1.51333934E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_MOD

Perdew, Burke & Ernzerhof with less precise value for beta

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19516451E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.75830000E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_R

Revised PBE from Zhang & Yang

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 1.24500000E+000: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 1.23456790E-001: Coefficient of the 2nd order expansion

GGA_X_PBE_TCA

PBE revised by Tognetti et al

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 1.22700000E+000: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

GGA_X_PW86

Perdew & Wang 86

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.29600000E+000: Coefficient of s^2 term

_BB: real = 1.40000000E+001: Coefficient of s^4 term

_CC: real = 2.00000000E-001: Coefficient of s^6 term

GGA_X_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.96450000E-001: a parameter

_ALPHA: real = 1.00000000E+002: alpha parameter

_B: real = 7.79560000E+000: b parameter

_C: real = 2.74300000E-001: c parameter

_D: real = -1.50800000E-001: d parameter

_EXPO: real = 4.00000000E+000: exponent

_F: real = 4.00000000E-003: f parameter

GGA_X_PW91_MOD

PW91, alternate version with more digits

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+002: parameter of the exponential term

_BT: real = 4.20000000E-003: a = 6 bt/X2S

_EXPO: real = 4.00000000E+000: exponent of the power in the numerator

GGA_X_Q1D

Functional for quasi-1D systems

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_REVSSB_D

Revised Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.08213800E+000: A, Constant s limit

_B: real = 1.77998000E-001: B in B s^2/(1 + C s^2)

_C: real = 2.46582000E-001: C in B s^2/(1 + C s^2)

_D: real = 1.77998000E-001: D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001: delta, KT parameter

_E: real = 6.28467300E+000: E in D s^2/(1 + E s^4)

_F: real = 1.00000000E+000: F, prefactor for KT term

_U: real = -6.18168000E-001: u, reweighting of KT and SSB terms

GGA_X_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_RPBE

Hammer, Hansen, and Norskov

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 8.04000000E-001: Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001: Coefficient of the 2nd order expansion

GGA_X_RPW86

Refitted Perdew & Wang 86

SCALE: real = 1.00000000E+000: Scales this functional

_AA: real = 1.85100000E+000: Coefficient of s^2 term

_BB: real = 1.73300000E+001: Coefficient of s^4 term

_CC: real = 1.63000000E-001: Coefficient of s^6 term

GGA_X_S12G

Swart 2012 GGA exchange

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.03842032E+000: A parameter

_B: real = 7.18579680E-001: B parameter

_C: real = 4.03198000E-003: C parameter

_D: real = 1.04596000E-003: D parameter

_E: real = 5.94635000E-003: E parameter

GGA_X_SFAT

Short-range recipe for B88 functional - Yukawa

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 4.40000000E-001: screening parameter

GGA_X_SFAT_PBE

Short-range recipe for PBE functional - Yukawa

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 4.40000000E-001: screening parameter

GGA_X_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_SOGGA

Second-order generalized gradient approximation

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 5.00000000E-001: a0

_A1: real = -2.95535000E+000: a1

_A2: real = 1.57974000E+001: a2

_A3: real = -9.11804000E+001: a3

_A4: real = 9.62030000E+001: a4

_A5: real = 1.86830000E-001: a5

_B0: real = 5.00000000E-001: b0

_B1: real = 3.50743000E+000: b1

_B2: real = -1.29523000E+001: b2

_B3: real = 4.97870000E+001: b3

_B4: real = -3.32545000E+001: b4

_B5: real = -1.11396000E+001: b5

_KAPPA: real = 5.52000000E-001: kappa

_MU: real = 1.23456790E-001: mu

GGA_X_SSB

Swart, Sola and Bickelhaupt

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.07176900E+000: A, Constant s limit

_B: real = 1.37574000E-001: B in B s^2/(1 + C s^2)

_C: real = 1.87883000E-001: C in B s^2/(1 + C s^2)

_D: real = 1.37574000E-001: D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001: delta, KT parameter

_E: real = 6.63531500E+000: E in D s^2/(1 + E s^4)

_F: real = 9.95010000E-001: F, prefactor for KT term

_U: real = -1.20564300E+000: u, reweighting of KT and SSB terms

GGA_X_SSB_D

Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.07996600E+000: A, Constant s limit

_B: real = 1.97465000E-001: B in B s^2/(1 + C s^2)

_C: real = 2.72729000E-001: C in B s^2/(1 + C s^2)

_D: real = 1.97465000E-001: D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001: delta, KT parameter

_E: real = 5.87364500E+000: E in D s^2/(1 + E s^4)

_F: real = 9.49488000E-001: F, prefactor for KT term

_U: real = -7.49940000E-001: u, reweighting of KT and SSB terms

GGA_X_SSB_SW

Swart, Sola and Bickelhaupt correction to PBE

SCALE: real = 1.00000000E+000: Scales this functional

_A: real = 1.05150000E+000: A, Constant s limit

_B: real = 1.91458000E-001: B in B s^2/(1 + C s^2)

_C: real = 2.54443000E-001: C in B s^2/(1 + C s^2)

_D: real = 1.80708000E-001: D in D s^2/(1 + E s^4)

_E: real = 4.03667400E+000: E in D s^2/(1 + E s^4)

GGA_X_VMT84_GE

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

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_VMT84_PBE

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

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_VMT_GE

Vela, Medel, and Trickey with mu = mu_GE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_VMT_PBE

Vela, Medel, and Trickey with mu = mu_PBE

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_WC

Wu & Cohen

SCALE: real = 1.00000000E+000: Scales this functional

GGA_X_WPBEH

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

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 0.00000000E+000: screening parameter

GGA_X_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000: Scales this functional

_KAPPA: real = 9.19540000E-001: Asymptotic value of the enhancement function

_MU: real = 2.32140000E-001: Coefficient of the 2nd order expansion

GV09

Combination of three different exchange hole models

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]: Defines cutoff for lower integration boundary

GAMMA: real = 1.00000000E+000: Parameter for Becke Roussel hole

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional

HCTH

Uses the HCTH class of functionals

PARAMETER_SET: enum = 120

Usage: PARAMETER_SET 407

Valid values:

93
120
147
407
HLE

Which version of the parameters should be used

HYB_GGA_XC_APBE0

Hybrid based on APBE

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_APF

APF hybrid functional

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_B1LYP

B1LYP

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 2.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_B1PW91

B1PW91

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 2.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_B1WC

B1WC

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 1.60000000E-001: Fraction of exact exchange

HYB_GGA_XC_B3LYP

B3LYP

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP3

B3LYP with VWN functional 3 instead of RPA

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP5

B3LYP with VWN functional 5 instead of RPA

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B3LYPS

B3LYP*

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 1.50000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B3LYP_MCM1

B3LYP-MCM1

SCALE: real = 1.00000000E+000: Scales this functional

_P1: real = 1.00000000E+000: Scale factor for pure exchange

_P2: real = 1.98600000E-001: Fraction of exact exchange

_P3: real = 6.70900000E-001: Fraction of non-local exchange correction

_P4: real = 8.02900000E-001: Fraction of local exchange

_P5: real = 1.13830000E+000: Fraction of non-local correlation correction

_P6: real = 9.60400000E-001: Fraction of local correlation

HYB_GGA_XC_B3LYP_MCM2

B3LYP-MCM2

SCALE: real = 1.00000000E+000: Scales this functional

_P1: real = 1.00000000E+000: Scale factor for pure exchange

_P2: real = 2.22800000E-001: Fraction of exact exchange

_P3: real = 7.29000000E-001: Fraction of non-local exchange correction

_P4: real = 8.08000000E-001: Fraction of local exchange

_P5: real = 9.42100000E-001: Fraction of non-local correlation correction

_P6: real = 9.58900000E-001: Fraction of local correlation

HYB_GGA_XC_B3P86

B3P86

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B3P86_NWCHEM

B3P86, NWChem version

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_B3PW91

The original (ACM, B3PW91) hybrid of Becke

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B5050LYP

B5050LYP

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 5.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 4.20000000E-001: Fraction of GGA exchange correction

HYB_GGA_XC_B97

Becke 97

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 9.45400000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 7.47100000E-001: u^1 coefficient for opposite-spin correlation

_COS2: real = -4.59610000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.73700000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 2.34870000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -2.48680000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 8.09400000E-001: u^0 coefficient for exchange

_CX1: real = 5.07300000E-001: u^1 coefficient for exchange

_CX2: real = 7.48100000E-001: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

_CXX: real = 1.94300000E-001: coefficient for exact exchange

HYB_GGA_XC_B97_1

Becke 97-1

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 9.55689000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 7.88552000E-001: u^1 coefficient for opposite-spin correlation

_COS2: real = -5.47869000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.20011000E-002: u^0 coefficient for same-spin correlation

_CSS1: real = 2.71681000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -2.87103000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 7.89518000E-001: u^0 coefficient for exchange

_CX1: real = 5.73805000E-001: u^1 coefficient for exchange

_CX2: real = 6.60975000E-001: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

_CXX: real = 2.10000000E-001: coefficient for exact exchange

HYB_GGA_XC_B97_1P

version of B97 by Cohen and Handy

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 9.25300000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 2.02700000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -7.34310000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22800000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 1.36780000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -1.50680000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 8.77300000E-001: u^0 coefficient for exchange

_CX1: real = 2.14900000E-001: u^1 coefficient for exchange

_CX2: real = 1.52040000E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

_CXX: real = 1.50000000E-001: coefficient for exact exchange

HYB_GGA_XC_B97_2

Becke 97-2

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 9.99849000E-001: u^0 coefficient for opposite-spin correlation

_COS1: real = 1.40626000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = -7.44060000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.85808000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -6.91682000E-001: u^1 coefficient for same-spin correlation

_CSS2: real = 3.94796000E-001: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 8.27642000E-001: u^0 coefficient for exchange

_CX1: real = 4.78400000E-002: u^1 coefficient for exchange

_CX2: real = 1.76125000E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

_CXX: real = 2.10000000E-001: coefficient for exact exchange

HYB_GGA_XC_B97_3

Becke 97-3

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 1.13383000E+000: u^0 coefficient for opposite-spin correlation

_COS1: real = -2.81196700E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = 7.43130200E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = -1.96934200E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = -1.17442300E+001: u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62364900E-001: u^0 coefficient for same-spin correlation

_CSS1: real = -1.32298000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = 6.35919100E+000: u^2 coefficient for same-spin correlation

_CSS3: real = -7.46400200E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 1.82708200E+000: u^4 coefficient for same-spin correlation

_CX0: real = 7.33464800E-001: u^0 coefficient for exchange

_CX1: real = 2.92527000E-001: u^1 coefficient for exchange

_CX2: real = 3.33878900E+000: u^2 coefficient for exchange

_CX3: real = -1.05115800E+001: u^3 coefficient for exchange

_CX4: real = 1.06090700E+001: u^4 coefficient for exchange

_CXX: real = 2.69288000E-001: coefficient for exact exchange

HYB_GGA_XC_B97_K

Boese-Martin for Kinetics

SCALE: real = 1.00000000E+000: Scales this functional

_COS0: real = 1.58613000E+000: u^0 coefficient for opposite-spin correlation

_COS1: real = -6.20977000E+000: u^1 coefficient for opposite-spin correlation

_COS2: real = 6.46106000E+000: u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000: u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000: u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.23550000E-001: u^0 coefficient for same-spin correlation

_CSS1: real = 2.65399000E+000: u^1 coefficient for same-spin correlation

_CSS2: real = -3.20694000E+000: u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000: u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000: u^4 coefficient for same-spin correlation

_CX0: real = 5.07863000E-001: u^0 coefficient for exchange

_CX1: real = 1.46873000E+000: u^1 coefficient for exchange

_CX2: real = -1.51301000E+000: u^2 coefficient for exchange

_CX3: real = 0.00000000E+000: u^3 coefficient for exchange

_CX4: real = 0.00000000E+000: u^4 coefficient for exchange

_CXX: real = 4.20000000E-001: coefficient for exact exchange

HYB_GGA_XC_BHANDH

BHandH i.e. BHLYP

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 5.00000000E-001: Fraction of exact exchange

HYB_GGA_XC_BHANDHLYP

BHandHLYP

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 5.00000000E-001: Fraction of exact exchange

HYB_GGA_XC_BLYP35

BLYP35

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 3.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_CAMH_B3LYP

CAM version of B3LYP, tuned for TDDFT

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.10000000E-001: Fraction of LYP correlation

_ALPHA: real = 5.00000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = -3.10000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_CAMY_B3LYP

CAMY version of B3LYP

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.10000000E-001: Fraction of LYP correlation

_ALPHA: real = 6.50000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = -4.60000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.40000000E-001: Range separation parameter

HYB_GGA_XC_CAMY_BLYP

CAMY version of BLYP

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_CAMY_PBEH

CAMY hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 2.00000000E-001: Fraction of exact exchange

_BETA: real = 8.00000000E-001: Fraction of short-range exchange

_OMEGA: real = 7.00000000E-001: Range separation parameter

HYB_GGA_XC_CAM_B3LYP

CAM version of B3LYP

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.10000000E-001: Fraction of LYP correlation

_ALPHA: real = 6.50000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = -4.60000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_CAM_O3LYP

CAM-O3LYP

SCALE: real = 1.00000000E+000: Scales this functional

_B: real = 9.26200000E-001: fraction of LDA exchage

_C: real = 8.13300000E-001: fraction of OPTX gradient correction

_CLR: real = 8.00000000E-001: fraction of long-range HF exchange

_CLYP: real = 8.10000000E-001: fraction of LYP correlation

_CSR: real = 1.16100000E-001: fraction of short-range HF exchange

_OMEGA: real = 3.30000000E-001: range separation parameter

HYB_GGA_XC_CAM_PBEH

CAM hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 2.00000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = 8.00000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 7.00000000E-001: Range separation parameter

HYB_GGA_XC_CAM_QTP_00

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.00000000E-001: Fraction of LYP correlation

_ALPHA: real = 9.10000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = -3.70000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 2.90000000E-001: Range separation parameter

HYB_GGA_XC_CAM_QTP_01

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.00000000E-001: Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -7.70000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.10000000E-001: Range separation parameter

HYB_GGA_XC_CAM_QTP_02

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 1.00000000E+000: Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -7.20000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.35000000E-001: Range separation parameter

HYB_GGA_XC_CAP0

Correct Asymptotic Potential hybrid

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_CASE21

CASE21: Constrained And Smoothed semi-Empirical 2021 functional

SCALE: real = 1.00000000E+000: Scales this functional

_AX: real = 2.50000000E-001: ax parameter

_CC0: real = 1.14597000E+000: cc0 parameter

_CC1: real = 9.98463000E-001: cc1 parameter

_CC2: real = 8.60252000E-001: cc2 parameter

_CC3: real = 7.30431000E-001: cc3 parameter

_CC4: real = 5.97762000E-001: cc4 parameter

_CC5: real = 4.57063000E-001: cc5 parameter

_CC6: real = 3.08760000E-001: cc6 parameter

_CC7: real = 1.55654000E-001: cc7 parameter

_CC8: real = 7.45555000E-005: cc8 parameter

_CC9: real = -1.55941600E-001: cc9 parameter

_CX0: real = 8.89402000E-001: cx0 parameter

_CX1: real = 9.97849000E-001: cx1 parameter

_CX2: real = 1.11912000E+000: cx2 parameter

_CX3: real = 1.24555000E+000: cx3 parameter

_CX4: real = 1.35175000E+000: cx4 parameter

_CX5: real = 1.44740000E+000: cx5 parameter

_CX6: real = 1.54252000E+000: cx6 parameter

_CX7: real = 1.63761000E+000: cx7 parameter

_CX8: real = 1.73269000E+000: cx8 parameter

_CX9: real = 1.82777000E+000: cx9 parameter

_GAMMAC: real = 1.49869874E+001: gammac parameter

_GAMMAX: real = 2.73028573E-001: gammax parameter

HYB_GGA_XC_EDF2

EDF2

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HAPBE

Hybrid based in APBE and zvPBEloc

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HFLYP

HF + LYP correlation

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HJS_B88

HJS hybrid screened exchange B88 version

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HJS_B97X

HJS hybrid screened exchange B97x version

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HJS_PBE

HJS hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HJS_PBE_SOL

HJS hybrid screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_HPBEINT

hPBEint

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 1.66666667E-001: Mixing parameter

HYB_GGA_XC_HSE03

HSE03

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 2.50000000E-001: Mixing parameter

_OMEGA_HF: real = 1.06066017E-001: Screening parameter for HF

_OMEGA_PBE: real = 1.88988157E-001: Screening parameter for PBE

HYB_GGA_XC_HSE06

HSE06

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 2.50000000E-001: Mixing parameter

_OMEGA_HF: real = 1.10000000E-001: Screening parameter for HF

_OMEGA_PBE: real = 1.10000000E-001: Screening parameter for PBE

HYB_GGA_XC_HSE12

HSE12

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 3.13000000E-001: Mixing parameter

_OMEGA_HF: real = 9.78977840E-002: Screening parameter for HF

_OMEGA_PBE: real = 9.78977840E-002: Screening parameter for PBE

HYB_GGA_XC_HSE12S

HSE12 (short-range version)

SCALE: real = 1.00000000E+000: Scales this functional

_BETA: real = 4.25000000E-001: Mixing parameter

_OMEGA_HF: real = 2.15904302E-001: Screening parameter for HF

_OMEGA_PBE: real = 2.15904302E-001: Screening parameter for PBE

HYB_GGA_XC_HSE_SOL

HSEsol

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_KMLYP

Kang-Musgrave hybrid

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 5.57000000E-001: Fraction of exact exchange

_AC: real = 4.48000000E-001: Fraction of GGA correlation correction

HYB_GGA_XC_LB07

Livshits and Baer, empirical functional also used for IP tuning

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 5.00000000E-001: Range separation parameter

_W: real = 9.00000000E-001: Fraction of short-range LDA exchange

HYB_GGA_XC_LCY_BLYP

LCY version of BLYP

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_LCY_PBE

LCY version of PBE

SCALE: real = 1.00000000E+000: Scales this functional

HYB_GGA_XC_LC_BLYP

LC version of BLYP

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_LC_BLYPR

LC version of BLYP with correlation only in the short range

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_LC_BLYP_EA

LC version of BLYP for electron affinities

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 3.00000000E-001: Range separation parameter

HYB_GGA_XC_LC_BOP

LC version of B88

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 4.70000000E-001: Range separation parameter

HYB_GGA_XC_LC_PBEOP

LC version of PBE

SCALE: real = 1.00000000E+000: Scales this functional

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_LC_QTP

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 1.00000000E+000: Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 4.75000000E-001: Range separation parameter

HYB_GGA_XC_LC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_B: real = 6.30000000E+000: VV10 b parameter

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_C: real = 8.90000000E-003: VV10 C parameter

_OMEGA: real = 4.50000000E-001: Range separation constant

HYB_GGA_XC_LC_WPBE

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001: Range separation constant

HYB_GGA_XC_LC_WPBE08_WHS

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 4.50000000E-001: Range separation constant

HYB_GGA_XC_LC_WPBEH_WHS

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -7.50000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001: Range separation constant

HYB_GGA_XC_LC_WPBESOL_WHS

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 6.00000000E-001: Range separation constant

HYB_GGA_XC_LC_WPBE_WHS

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001: Range separation constant

HYB_GGA_XC_LRC_WPBE

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000: Fraction of short-range exact exchange

_OMEGA: real = 3.00000000E-001: Range separation constant

HYB_GGA_XC_LRC_WPBEH

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

SCALE: real = 1.00000000E+000: Scales this functional

_ALPHA: real = 1.00000000E+000: Fraction of Hartree-Fock exchange

_BETA: real = -8.00000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 2.00000000E-001: Range separation constant

HYB_GGA_XC_MB3LYP_RC04

B3LYP with RC04 LDA

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.00000000E-001: Fraction of exact exchange

_AC: real = 8.10000000E-001: Fraction of GGA correlation correction

_AX: real = 7.20000000E-001: Fraction of GGA exchange correction

_D: real = 5.70000000E-001: Correction factor for RC04 part

HYB_GGA_XC_MCAM_B3LYP

Modified CAM-B3LYP by Day, Nguyen and Pachter

SCALE: real = 1.00000000E+000: Scales this functional

_AC: real = 8.10000000E-001: Fraction of LYP correlation

_ALPHA: real = 3.80000000E-001: Fraction of Hartree-Fock exchange

_BETA: real = -1.90000000E-001: Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001: Range separation parameter

HYB_GGA_XC_MPW1K

mPW1K

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 4.28000000E-001: Fraction of exact exchange

HYB_GGA_XC_MPW1LYP

mPW1LYP

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 2.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_MPW1PBE

mPW1PBE

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 2.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_MPW1PW

mPW1PW

SCALE: real = 1.00000000E+000: Scales this functional

_CX: real = 2.50000000E-001: Fraction of exact exchange

HYB_GGA_XC_MPW3LYP

MPW3LYP

SCALE: real = 1.00000000E+000: Scales this functional

_A0: real = 2.18000000E-001: Fraction of exact exchange

_AC: real = 8.71000000E-001: Fraction of GGA correlation correction

_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