XC_FUNCTIONAL
References: Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, Heyd2004, Vosko1980, Goedecker1996, Perdew1981, Tao2003, Wellendorff2012
The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling parameters and potential types have to be specified in the HF section except from a few predefined combinations (see SECTION_PARAMETERS below). CP2K does NOT set it up automatically not even for LibXC functionals. [Edit on GitHub]
- SECTION_PARAMETERS: enum = NO_SHORTCUT
Lone keyword:
NO_SHORTCUTUsage: &xc_functional BLYP
Valid values:
B3LYPB3LYPPBE0PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)BLYPBLYPBPBPPADEPADELDAAlias for PADEPBEPBE (see note in section XC/XC_FUNCTIONAL/PBE)TPSSTPSS (not available with LSD, use LIBXC version instead)HCTH120HCTH120OLYPOLYPBEEFVDWBEEFVDWNO_SHORTCUTNO_SHORTCUTNONENONE
Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]
Note
Thanks to Libxc there are 600+ functionals available. For ease of browsing their documentation has been inlined into this page. Each of the functionals has a corresponding subsection that, if present, enables the functional.
Built-in Functionals
BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GV09, HCTH, HYB_LDA_X_ERF, KE_GGA, LDA_HOLE_T_C_LR, LYP, LYP_ADIABATIC, OPTX, P86C, PADE, PBE, PBE_HOLE_T_C_LR, PW92, PZ81, TF, TFW, TPSS, VWN, XALPHA, XGGA, XWPBE
Libxc LDA_X Functionals
LDA_X, 1D_EXPONENTIAL, 1D_SOFT, 2D, ERF, RAE, REL, SLOC, YUKAWA
Libxc LDA_C Functionals
1D_CSC, 1D_LOOS, 2D_AMGB, 2D_PRM, BR78, CHACHIYO, CHACHIYO_MOD, EPC17, EPC17_2, EPC18_1, EPC18_2, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_ERF, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA
Libxc LDA_XC Functionals
1D_EHWLRG_1, 1D_EHWLRG_2, 1D_EHWLRG_3, CORRKSDT, GDSMFB, KSDT, LP_A, LP_B, TETER93, TIH, ZLP
Libxc LDA_K Functionals
GDS08_WORKER, LP, LP96, TF, ZLP
Libxc HYB_LDA_XC Functionals
Libxc GGA_X Functionals
2D_B86, 2D_B86_MGC, 2D_B88, 2D_PBE, AIRY, AK13, AM05, APBE, B86, B86_MGC, B86_R, B88, B88M, B88_6311G, BAYESIAN, BCGP, BEEFVDW, BKL1, BKL2, BPCCAC, C09X, CAP, CHACHIYO, DK87_R1, DK87_R2, EB88, ECMV92, EV93, FD_LB94, FD_REVLB94, FT97_A, FT97_B, G96, GAM, GG99, HCTH_A, HJS_B88, HJS_B88_V2, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HTBS, ITYH, ITYH_OPTX, ITYH_PBE, KGG99, KT1, LAG, LAMBDA_CH_N, LAMBDA_LO_N, LAMBDA_OC2_N, LB, LBM, LG93, LSPBE, LSRPBE, LV_RPW86, MB88, MPBE, MPW91, N12, NCAP, NCAPR, OL2, OPTB86B_VDW, OPTB88_VDW, OPTPBE_VDW, OPTX, PBE, PBEA, PBEFE, PBEINT, PBEK1_VDW, PBEPOW, PBETRANS, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JSJR, PBE_MOD, PBE_MOL, PBE_R, PBE_SOL, PBE_TCA, PW86, PW91, PW91_MOD, Q1D, Q2D, REVSSB_D, RGE2, RPBE, RPW86, S12G, SFAT, SFAT_PBE, SG4, SOGGA, SOGGA11, SSB, SSB_D, SSB_SW, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE
Libxc GGA_C Functionals
ACGGA, ACGGAP, AM05, APBE, BMK, CCDF, CHACHIYO, CS1, FT97, GAM, GAPC, GAPLOC, HCTH_A, HYB_TAU_HCTH, LM, LYP, LYPR, MGGAC, N12, N12_SX, OPTC, OP_B88, OP_G96, OP_PBE, OP_PW91, OP_XALPHA, P86, P86VWN, P86VWN_FT, P86_FT, PBE, PBEFE, PBEINT, PBELOC, PBE_ERF_GWS, PBE_GAUSSIAN, PBE_JRGX, PBE_MOL, PBE_SOL, PBE_VWN, PW91, Q2D, REGTPSS, REVTCA, RGE2, SCAN_E0, SG4, SOGGA11, SOGGA11_X, SPBE, TAU_HCTH, TCA, TM_LYP, TM_PBE, W94, WI, WI0, WL, XPBE, ZPBEINT, ZPBESOL, ZVPBEINT, ZVPBELOC, ZVPBESOL
Libxc GGA_XC Functionals
B97_3C, B97_D, B97_GGA1, BEEFVDW, EDF1, HCTH_120, HCTH_147, HCTH_407, HCTH_407P, HCTH_93, HCTH_P14, HCTH_P76, HLE16, KT1, KT2, KT3, MOHLYP, MOHLYP2, MPWLYP1W, NCAP, OBLYP_D, OPBE_D, OPWLYP_D, PBE1W, PBELYP1W, TH1, TH2, TH3, TH4, TH_FC, TH_FCFO, TH_FCO, TH_FL, VV10, XLYP
Libxc GGA_K Functionals
ABSP1, ABSP2, ABSP3, ABSP4, APBE, APBEINT, BALTIN, DK, ERNZERHOF, EXP4, FR_B88, FR_PW86, GDS08, GE2, GHDS10, GHDS10R, GOLDEN, GP85, GR, LC94, LGAP, LGAP_GE, LIEB, LKT, LLP, LUDENA, MEYER, OL1, OL2, PBE2, PBE3, PBE4, PEARSON, PERDEW, PG1, RATIONAL_P, REVAPBE, REVAPBEINT, TFVW, TFVW_OPT, THAKKAR, TKVLN, TW1, TW2, TW3, TW4, VJKS, VSK, VT84F, VW, YT65
Libxc HYB_GGA_X Functionals
Libxc HYB_GGA_XC Functionals
APBE0, APF, B1LYP, B1PW91, B1WC, B3LYP, B3LYP3, B3LYP5, B3LYPS, B3LYP_MCM1, B3LYP_MCM2, B3P86, B3P86_NWCHEM, B3PW91, B5050LYP, B97, B97_1, B97_1P, B97_2, B97_3, B97_K, BHANDH, BHANDHLYP, BLYP35, CAMH_B3LYP, CAMY_B3LYP, CAMY_BLYP, CAMY_PBEH, CAM_B3LYP, CAM_O3LYP, CAM_PBEH, CAM_QTP_00, CAM_QTP_01, CAM_QTP_02, CAP0, CASE21, EDF2, HAPBE, HFLYP, HJS_B88, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HPBEINT, HSE03, HSE06, HSE12, HSE12S, HSE_SOL, KMLYP, LB07, LCY_BLYP, LCY_PBE, LC_BLYP, LC_BLYPR, LC_BLYP_EA, LC_BOP, LC_PBEOP, LC_QTP, LC_VV10, LC_WPBE, LC_WPBE08_WHS, LC_WPBEH_WHS, LC_WPBESOL_WHS, LC_WPBE_WHS, LRC_WPBE, LRC_WPBEH, MB3LYP_RC04, MCAM_B3LYP, MPW1K, MPW1LYP, MPW1PBE, MPW1PW, MPW3LYP, MPW3PW, MPWLYP1M, O3LYP, OPB3LYP, PBE0_13, PBE38, PBE50, PBEB0, PBEH, PBE_2X, PBE_MOL0, PBE_MOLB0, PBE_SOL0, QTP17, RCAM_B3LYP, RELPBE0, REVB3LYP, SB98_1A, SB98_1B, SB98_1C, SB98_2A, SB98_2B, SB98_2C, TUNED_CAM_B3LYP, WB97, WB97X, WB97X_D, WB97X_D3, WB97X_V, WC04, WHPBE0, WP04, X3LYP
Libxc MGGA_X Functionals
2D_JS17, 2D_PRHG07, 2D_PRHG07_PRP10, B00, BJ06, BLOC, BR89, BR89_1, BR89_EXPLICIT, BR89_EXPLICIT_1, EDMGGA, EEL, FT98, GDME_0, GDME_KOS, GDME_NV, GDME_VT, GVT4, GX, HLTA, JK, KTBM_0, KTBM_1, KTBM_10, KTBM_11, KTBM_12, KTBM_13, KTBM_14, KTBM_15, KTBM_16, KTBM_17, KTBM_18, KTBM_19, KTBM_2, KTBM_20, KTBM_21, KTBM_22, KTBM_23, KTBM_24, KTBM_3, KTBM_4, KTBM_5, KTBM_6, KTBM_7, KTBM_8, KTBM_9, KTBM_GAP, LAK, LTA, M06_L, M11_L, MBEEF, MBEEFVDW, MBR, MBRXC_BG, MBRXH_BG, MCML, MGGAC, MK00, MK00B, MN12_L, MN15_L, MODTPSS, MS0, MS1, MS2, MS2B, MS2BS, MS2_REV, MSB86BL, MSPBEL, MSRPBEL, MTASK, MVS, MVSB, MVSBS, PBE_GX, PKZB, R2SCAN, R2SCAN01, R2SCANL, R4SCAN, REGTM, REGTPSS, REVM06_L, REVSCAN, REVSCANL, REVTM, REVTPSS, RLDA, RMSB86BL, RMSPBEL, RMSRPBEL, RPP09, RPPSCAN, RSCAN, RTPSS, SA_TPSS, SCAN, SCANL, TASK, TAU_HCTH, TB09, TH, TLDA, TM, TPSS, VCML, VT84
Libxc MGGA_C Functionals
B88, B94, BC95, CC, CCALDA, CF22D, CS, DLDF, HLTAPW, KCIS, KCISK, M05, M05_2X, M06, M06_2X, M06_HF, M06_L, M06_SX, M08_HX, M08_SO, M11, M11_L, MN12_L, MN12_SX, MN15, MN15_L, PKZB, R2SCAN, R2SCAN01, R2SCANL, REVM06, REVM06_L, REVM11, REVSCAN, REVSCAN_VV10, REVTM, REVTPSS, RMGGAC, RPPSCAN, RREGTM, RSCAN, SCAN, SCANL, SCANL_RVV10, SCANL_VV10, SCAN_RVV10, SCAN_VV10, TM, TPSS, TPSSLOC, TPSS_GAUSSIAN, VSXC
Libxc MGGA_XC Functionals
B97M_V, CC06, HLE17, LP90, OTPSS_D, TPSSLYP1W, VCML_RVV10, ZLP
Libxc MGGA_K Functionals
CSK1, CSK4, CSK_LOC1, CSK_LOC4, GEA2, GEA4, L04, L06, PC07, PC07_OPT, PGSL025, RDA
Libxc HYB_MGGA_X Functionals
BMK, CF22D, DLDF, JS18, M05, M05_2X, M06, M06_2X, M06_HF, M06_SX, M08_HX, M08_SO, M11, MN12_SX, MN15, MS2H, MVSH, PJS18, REVM06, REVM11, REVSCAN0, SCAN0, TAU_HCTH
Libxc HYB_MGGA_XC Functionals
B0KCIS, B86B95, B88B95, B94_HYB, B98, BB1K, BR3P86, EDMGGAH, GAS22, LC_TMLYP, MPW1B95, MPW1KCIS, MPWB1K, MPWKCIS1K, PBE1KCIS, PW6B95, PW86B95, PWB6K, R2SCAN0, R2SCAN50, R2SCANH, REVTPSSH, TPSS0, TPSS1KCIS, TPSSH, WB97M_V, X1B95, XB1K
BECKE88
Uses the Becke 88 exchange functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BECKE88_LR
Uses the Becke 88 longrange exchange functional
- OMEGA: real = 1.00000000E+000
Potential parameter in erf(omega*r)/r
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BECKE88_LR_ADIABATIC
Uses the Becke 88 longrange exchange functional in an adiabatic fashion
- LAMBDA: real = 1.00000000E+000
Defines the parameter of the adiabatic curve
- OMEGA: real = 1.00000000E+000
Potential parameter in erf(omega*r)/r
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BECKE97
Uses the Becke 97 exchange correlation functional
- PARAMETRIZATION: enum = ORIG
Valid values:
ORIGB97GRIMMEB97_GRIMMEWB97X-VB97-3C
switches between the B97 and Grimme parametrization
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
- SCALE_X: real = -1.00000000E+000
scales the exchange part of the functional, if -1 the default for the given parametrization is used
BECKE_ROUSSEL
Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential
- CUTOFF_RADIUS: real = 0.00000000E+000
Usage: CUTOFF_RADIUS 2.0
Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
- GAMMA: real = 1.00000000E+000
Usage: GAMMA 0.8
Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BEEF
Uses the BEEFvdW exchange functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
CS1
Uses the CS1 functional
GGA_C_ACGGA
acGGA, asymptotically corrected GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ACGGAP
acGGA+, asymptotically corrected GGA correlation+
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _GAMMA: real = 8.09800000E-001
gamma
GGA_C_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 7.90305232E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_BMK
Boese-Martin correlation for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.22334000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -3.46310000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.00731000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.11974000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -2.19098000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.38939000E+001
u^1 coefficient for same-spin correlation
- _CSS2: real = -4.43303000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.25982000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_CCDF
ccDF: coupled-cluster motivated density functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = -4.68000000E-002
c1 parameter
- _C2: real = 2.30000000E-002
c2 parameter
- _C3: real = 5.44000000E-001
c3 parameter
- _C4: real = 2.34010000E+001
c4 parameter
- _C5: real = 4.79000000E-001
c5 parameter
GGA_C_CHACHIYO
Chachiyo simple GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.74203609E+001
bf parameter
- _BP: real = 2.04562557E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
- _H: real = 6.67263200E-002
h parameter
GGA_C_CS1
A dynamical correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_FT97
Filatov & Thiel correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAM
Minnesota GAM correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.60548000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.94135000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.54176000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -5.99825000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.34119000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.31765000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 5.75592000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.43391000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.77281000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.52448000E+000
u^4 coefficient for same-spin correlation
GGA_C_GAPC
GapC
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAPLOC
Gaploc
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HYB_TAU_HCTH
correlation part of hyb-tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.04900000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.83880000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35470000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.91330000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.86000000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.97820000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.06940000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 3.47470000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_LM
Langreth & Mehl
- SCALE: real = 1.00000000E+000
Scales this functional
- _F: real = 1.50000000E-001
f parameter
GGA_C_LYP
Lee, Yang & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a of LYP
- _B: real = 1.32000000E-001
Parameter b of LYP
- _C: real = 2.53300000E-001
Parameter c of LYP
- _D: real = 3.49000000E-001
Parameter d of LYP
GGA_C_LYPR
Short-range LYP by Ai, Fang, and Su
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a
- _B: real = 1.32000000E-001
Parameter b
- _C: real = 2.53300000E-001
Parameter c
- _D: real = 3.49000000E-001
Parameter d
- _M1: real = 1.52838428E-001
Parameter m1
- _M2: real = 8.73362445E-001
Parameter m2
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_C_MGGAC
beta fitted to LC20 to be used with MGGAC
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.00000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_N12
Minnesota N12 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24511000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.52893000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.44407000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.96870000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -5.53170000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.07958000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.64196000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.21250000E+001
u^4 coefficient for same-spin correlation
GGA_C_N12_SX
Minnesota N12-SX correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.33615000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24128000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.06407000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.60471000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 2.51047000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.63373000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.05450000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.29853000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 4.94024000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -7.31760000E+000
u^4 coefficient for same-spin correlation
GGA_C_OPTC
Optimized correlation functional of Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 1.10150000E+000
c1
- _C2: real = 6.62500000E-001
c2
GGA_C_OP_B88
one-parameter progressive functional (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_G96
one-parameter progressive functional (G96 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PBE
one-parameter progressive functional (PBE version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PW91
one-parameter progressive functional (PW91 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_XALPHA
one-parameter progressive functional (Xalpha version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_P86
Perdew 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN
Perdew 86 based on VWN5 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN_FT
Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86_FT
Perdew 86 with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.20000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBELOC
Semilocal dynamical correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_PBE_ERF_GWS
Short ranged PBE correlation (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A_C: real = 2.78000000E+000
exponent in beta expansion
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_C_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameters from Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67263212E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_JRGX
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.75263643E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.38400000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.60000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_VWN
Perdew, Burke & Ernzerhof based on VWN correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REGTPSS
regularized TPSS correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REVTCA
Tognetti, Cortona, Adamo (revised)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_SCAN_E0
GGA component of SCAN
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -4.62334000E+000
a1
- _A2: real = 8.00410000E+000
a2
- _A3: real = -1.30226000E+002
a3
- _A4: real = 3.82685000E+001
a4
- _A5: real = 6.95599000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.62334000E+000
b1
- _B2: real = 9.36393000E+000
b2
- _B3: real = 3.45114000E+001
b3
- _B4: real = -1.85684000E+001
b4
- _B5: real = -1.65190000E-001
b5
GGA_C_SOGGA11_X
To be used with HYB_GGA_X_SOGGA11_X
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = 7.82439000E+001
a1
- _A2: real = 2.57211000E+001
a2
- _A3: real = -1.38830000E+001
a3
- _A4: real = -9.87375000E+000
a4
- _A5: real = -1.41357000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = -7.92439000E+001
b1
- _B2: real = 1.63725000E+001
b2
- _B3: real = 2.08129000E+000
b3
- _B4: real = 7.50769000E+000
b4
- _B5: real = -1.01861000E+001
b5
GGA_C_SPBE
PBE correlation to be used with the SSB exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 0.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_TAU_HCTH
correlation part of tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.52620000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.36380000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.40800000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -3.37550000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.13850000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -9.08600000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -5.49000000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.74800000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_TCA
Tognetti, Cortona, Adamo
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_TM_LYP
Takkar and McCarthy reparametrization, also known as reLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 3.93000000E-002
Parameter a of LYP
- _B: real = 2.10000000E-001
Parameter b of LYP
- _C: real = 4.10000000E-001
Parameter c of LYP
- _D: real = 1.50000000E-001
Parameter d of LYP
GGA_C_TM_PBE
Thakkar and McCarthy reparametrization
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = -5.27280000E-002
beta constant
- _GAMMA: real = -1.56000000E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_W94
Wilson 94 (Eq. 25)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_WI
Wilson & Ivanov
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -6.52000000E-003
a parameter
- _B: real = 7.00000000E-004
b parameter
- _C: real = 2.10000000E-001
c parameter
- _D: real = 2.00000000E-003
d parameter
- _K: real = 1.00000000E-003
k parameter
GGA_C_WI0
Wilson & Ivanov initial version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -4.40000000E-001
a parameter
- _B: real = 3.24070000E-003
b parameter
- _C: real = 7.80000000E+000
c parameter
- _D: real = 7.30000000E-003
d parameter
- _K: real = 3.11000000E-004
k parameter
GGA_C_WL
Wilson & Levy
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.98090000E-002
beta constant
- _GAMMA: real = 2.04335577E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_ZPBEINT
spin-dependent gradient correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZPBESOL
spin-dependent gradient correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBEINT
another spin-dependent correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBELOC
PBEloc variation with enhanced compatibility with exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBESOL
another spin-dependent correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP1
gamma-TFvW form by Acharya et al [\(g = 1 - 1.412/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP2
gamma-TFvW form by Acharya et al [\(g = 1 - 1.332/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP3
gamma-TFvW form by Acharya et al [\(g = 1 - 1.513/N^{0.35}]\)
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP4
gamma-TFvW form by Acharya et al [\(g = l = 1/(1 + 1.332/N^{1/3})\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBEINT
interpolated version of APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_BALTIN
TF-lambda-vW form by Baltin (l = 5/9)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 5.55555556E-001
Lambda
GGA_K_DK
DePristo and Kress
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 1.32613122E-004
coefficient for x^4 in numerator
- _A3: real = -5.54039864E-007
coefficient for x^6 in numerator
- _A4: real = 2.29777723E-009
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 9.28407210E-005
coefficient for x^4 in denominator
- _B3: real = 8.39862070E-008
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_ERNZERHOF
Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.35000000E+002
constant term in numerator
- _A1: real = 4.60748620E-001
coefficient for x^2 in numerator
- _A2: real = 1.35388578E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.35000000E+002
constant term in denominator
- _B1: real = 4.93659235E-002
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_EXP4
Intermediate form between PBE3 and PBE4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_B88
Fuentealba & Reyes (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_PW86
Fuentealba & Reyes (PW86 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GDS08
Combined analytical theory with Monte Carlo sampling
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GE2
Second-order gradient expansion of the kinetic energy density
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.11111111E-001
Lambda
GGA_K_GHDS10
As GDS08 but for an electron gas with spin
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GHDS10R
Reparametrized GHDS10
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GOLDEN
TF-lambda-vW form by Golden (l = 13/45)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.88888889E-001
Lambda
GGA_K_GP85
gamma-TFvW form by Ghosh and Parr
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GR
gamma-TFvW form by Gazquez and Robles
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LC94
Lembarki & Chermette
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 9.39070000E-002
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.63200000E+001
b parameter
- _C: real = 2.66080000E-001
c parameter
- _D: real = -8.09615000E-002
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 5.77670000E-005
f parameter
GGA_K_LGAP
LGAP by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.00000000E-001
kappa parameter
- _MU1: real = 1.63750000E-002
mu1 parameter
- _MU2: real = 2.31734070E-001
mu2 parameter
- _MU3: real = 3.65365165E-002
mu3 parameter
GGA_K_LGAP_GE
LGAP-GE by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU1: real = 1.31000000E-002
mu1 parameter
- _MU2: real = 1.85280000E-001
mu2 parameter
- _MU3: real = 2.62000000E-002
mu3 parameter
GGA_K_LIEB
TF-lambda-vW form by Lieb (l = 0.185909191)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.85909191E-001
Lambda
GGA_K_LKT
Luo-Karasiev-Trickey GGA kinetic
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.30000000E+000
a
GGA_K_LLP
Lee, Lee & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LUDENA
gamma-TFvW form by Ludena
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_MEYER
Meyer, Wang, and Young
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL1
Ou-Yang and Levy v.1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL2
Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PBE2
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.94200000E-001
a
- _C1: real = 2.03090000E+000
c1
- _C2: real = 0.00000000E+000
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE3
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.13550000E+000
a
- _C1: real = -3.74250000E+000
c1
- _C2: real = 5.02580000E+001
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE4
Four parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.71070000E+000
a
- _C1: real = -7.23330000E+000
c1
- _C2: real = 6.16450000E+001
c2
- _C3: real = -9.36830000E+001
c3
GGA_K_PEARSON
Pearson 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PERDEW
Perdew
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.45458339E+000
coefficient for x^2 in numerator
- _A2: real = 4.43216173E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.45153587E+000
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_PG1
PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU: real = 1.00000000E+000
Prefactor in exponent
GGA_K_RATIONAL_P
RATIONAL\(^{p}\) by Lehtomaki and Lopez-Acevedo (by default \(p=3/2\), \(C_{2}=0.7687\))
- SCALE: real = 1.00000000E+000
Scales this functional
- _C2: real = 7.68700000E-001
Coefficient for s^2
- _P: real = 1.50000000E+000
Exponent
GGA_K_REVAPBE
revised APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_REVAPBEINT
interpolated version of revAPBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TFVW
Thomas-Fermi plus von Weiszaecker correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_TFVW_OPT
empirically optimized gamma-TFvW form
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 6.97000000E-001
Gamma
- _LAMBDA: real = 5.99000000E-001
Lambda
GGA_K_THAKKAR
Thakkar 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TKVLN
Trickey, Karasiev, and Vela
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW1
Tran and Wesolowski set 1 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW2
Tran and Wesolowski set 2 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW3
Tran and Wesolowski set 3 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW4
Tran and Wesolowski set 4 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_VJKS
Vitos, Johansson, Kollar, and Skriver
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.47176273E-002
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = -1.92041595E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.07140509E-002
coefficient for x^2 in denominator
- _B2: real = 1.16704954E-005
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VSK
Vitos, Skriver, and Kollar
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = 1.00849663E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 3.67722064E-006
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VT84F
VT84F by Karasiev et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.29650000E+000
alpha parameter
- _MU: real = 2.77800000E+000
mu parameter
GGA_K_VW
von Weiszaecker correction to Thomas-Fermi
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 0.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_YT65
TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.00000000E-001
Lambda
GGA_XC_B97_3C
Becke 97-3c by Grimme et. al.
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.35047000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.53210300E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.53015750E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.43788000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.44442000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.63743600E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.07661600E+000
u^0 coefficient for exchange
- _CX1: real = -4.69912000E-001
u^1 coefficient for exchange
- _CX2: real = 3.32244200E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_D
Becke 97-D
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.90410000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.30270000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49712000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.23400000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.56208000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.94293000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08662000E+000
u^0 coefficient for exchange
- _CX1: real = -5.21270000E-001
u^1 coefficient for exchange
- _CX2: real = 3.25429000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_GGA1
Becke 97 GGA-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.96100000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.70600000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49820000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.88300000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.11700000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.32350000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.10680000E+000
u^0 coefficient for exchange
- _CX1: real = -8.76500000E-001
u^1 coefficient for exchange
- _CX2: real = 4.26390000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_BEEFVDW
BEEF-vdW exchange-correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_EDF1
EDF1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_HCTH_120
HCTH/120
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.14730000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.92982000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.47073000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.31098000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.13234000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.89508000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.60699000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.32917000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.99247000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.48531000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09163000E+000
u^0 coefficient for exchange
- _CX1: real = -7.47215000E-001
u^1 coefficient for exchange
- _CX2: real = 5.07833000E+000
u^2 coefficient for exchange
- _CX3: real = -4.10746000E+000
u^3 coefficient for exchange
- _CX4: real = 1.17173000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_147
HCTH/147
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.42352000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.01464000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.83822000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.50329000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.04284000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62576000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.71436000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.30636000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.05747000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 8.85429000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09025000E+000
u^0 coefficient for exchange
- _CX1: real = -7.99194000E-001
u^1 coefficient for exchange
- _CX2: real = 5.57212000E+000
u^2 coefficient for exchange
- _CX3: real = -5.86760000E+000
u^3 coefficient for exchange
- _CX4: real = 3.04544000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407
HCTH/407
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.89076000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.42374000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.92218000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 4.25721000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.20052000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.18777000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.40292000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 5.61741000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -9.17923000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 6.24798000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08184000E+000
u^0 coefficient for exchange
- _CX1: real = -5.18339000E-001
u^1 coefficient for exchange
- _CX2: real = 3.42562000E+000
u^2 coefficient for exchange
- _CX3: real = -2.62901000E+000
u^3 coefficient for exchange
- _CX4: real = 2.28855000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407P
HCTH/407+
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.36040000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.00750000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.06110000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.94180000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.03020000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.04790000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.98070000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.28900000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.64460000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08018000E+000
u^0 coefficient for exchange
- _CX1: real = -4.11700000E-001
u^1 coefficient for exchange
- _CX2: real = 2.43680000E+000
u^2 coefficient for exchange
- _CX3: real = 1.38900000E+000
u^3 coefficient for exchange
- _CX4: real = -1.35290000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_93
HCTH/93
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.29974000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.35287000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.15430000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 8.08564000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.47857000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22601000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -3.38622000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.25170000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.02496000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.55396000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09320000E+000
u^0 coefficient for exchange
- _CX1: real = -7.44056000E-001
u^1 coefficient for exchange
- _CX2: real = 5.59920000E+000
u^2 coefficient for exchange
- _CX3: real = -6.78549000E+000
u^3 coefficient for exchange
- _CX4: real = 4.49357000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P14
HCTH p=1/4
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.21827000E-002
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.56466000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35529000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.33820000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -3.17493000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.82414000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.18843000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.78512000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.39795000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -8.76909000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.03161000E+000
u^0 coefficient for exchange
- _CX1: real = -3.60781000E-001
u^1 coefficient for exchange
- _CX2: real = 3.51994000E+000
u^2 coefficient for exchange
- _CX3: real = -4.95944000E+000
u^3 coefficient for exchange
- _CX4: real = 2.41165000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P76
HCTH p=7/6
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.92949000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -5.73335000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 5.08757000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.35475000E+002
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.01268000E+002
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -3.92143000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.10098000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -9.14050000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.59723000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.07184000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.16525000E+000
u^0 coefficient for exchange
- _CX1: real = -5.83033000E-001
u^1 coefficient for exchange
- _CX2: real = 2.51769000E+000
u^2 coefficient for exchange
- _CX3: real = 3.81278000E+000
u^3 coefficient for exchange
- _CX4: real = -5.45906000E+000
u^4 coefficient for exchange
GGA_XC_HLE16
high local exchange 2016
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 2.94538000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.21187000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -9.61090000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.12860500E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.10026000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.93885000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.20146000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.80870500E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -4.58961500E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.12399000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.35230000E+000
u^0 coefficient for exchange
- _CX1: real = -6.47923750E-001
u^1 coefficient for exchange
- _CX2: real = 4.28202500E+000
u^2 coefficient for exchange
- _CX3: real = -3.28626250E+000
u^3 coefficient for exchange
- _CX4: real = 2.86068750E+000
u^4 coefficient for exchange
GGA_XC_KT1
Keal and Tozer, version 1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT2
Keal and Tozer, version 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT3
Keal and Tozer, version 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP
Functional for organometallic chemistry
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP2
Functional for barrier heights
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MPWLYP1W
mPWLYP1w
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_NCAP
NCAP exchange + P86 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OBLYP_D
oBLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPBE_D
oPBE-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPWLYP_D
oPWLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBE1W
PBE1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBELYP1W
PBELYP1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH1
Tozer and Handy v. 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -7.28255000E-001
w[0]
- _W_10: real = 4.61795000E-002
w[10]
- _W_11: real = -7.57191000E-003
w[11]
- _W_12: real = -2.42717000E-003
w[12]
- _W_13: real = 4.28140000E-002
w[13]
- _W_14: real = -7.44891000E-002
w[14]
- _W_15: real = 3.86577000E-002
w[15]
- _W_16: real = -3.52519000E-001
w[16]
- _W_17: real = 2.19805000E+000
w[17]
- _W_18: real = -3.72927000E+000
w[18]
- _W_19: real = 1.94441000E+000
w[19]
- _W_1: real = 3.31699000E-001
w[1]
- _W_20: real = 1.28877000E-001
w[20]
- _W_2: real = -1.02946000E+000
w[2]
- _W_3: real = 2.35703000E-001
w[3]
- _W_4: real = -8.76221000E-002
w[4]
- _W_5: real = 1.40854000E-001
w[5]
- _W_6: real = 3.36982000E-002
w[6]
- _W_7: real = -3.53615000E-002
w[7]
- _W_8: real = 4.97930000E-003
w[8]
- _W_9: real = -6.45900000E-002
w[9]
GGA_XC_TH2
Tozer and Handy v. 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH3
Tozer and Handy v. 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH4
Tozer and Handy v. 4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH_FC
Tozer and Handy v. FC
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCFO
Tozer and Handy v. FCFO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = -6.77146000E-003
w[12]
- _W_13: real = 5.15199000E-002
w[13]
- _W_14: real = -8.74213000E-002
w[14]
- _W_15: real = 4.23827000E-002
w[15]
- _W_16: real = 4.31940000E-001
w[16]
- _W_17: real = -6.91153000E-001
w[17]
- _W_18: real = -6.37866000E-001
w[18]
- _W_19: real = 1.07565000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCO
Tozer and Handy v. FCO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -9.62998000E-001
w[0]
- _W_10: real = 3.83072000E-002
w[10]
- _W_11: real = -5.26905000E-003
w[11]
- _W_12: real = -3.81514000E-003
w[12]
- _W_13: real = 3.21541000E-002
w[13]
- _W_14: real = -5.68280000E-002
w[14]
- _W_15: real = 2.88585000E-002
w[15]
- _W_16: real = 3.68326000E-001
w[16]
- _W_17: real = -3.28799000E-001
w[17]
- _W_18: real = -1.22595000E+000
w[18]
- _W_19: real = 1.36412000E+000
w[19]
- _W_1: real = 8.60233000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.54092000E+000
w[2]
- _W_3: real = 3.81602000E-001
w[3]
- _W_4: real = -2.10208000E-001
w[4]
- _W_5: real = 3.91496000E-001
w[5]
- _W_6: real = -1.07660000E-001
w[6]
- _W_7: real = -1.05324000E-002
w[7]
- _W_8: real = 8.37384000E-003
w[8]
- _W_9: real = -6.17859000E-002
w[9]
GGA_XC_TH_FL
Tozer and Handy v. FL
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -1.06141000E+000
w[0]
- _W_10: real = 0.00000000E+000
w[10]
- _W_11: real = 0.00000000E+000
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 8.98203000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.34439000E+000
w[2]
- _W_3: real = 3.02369000E-001
w[3]
- _W_4: real = 0.00000000E+000
w[4]
- _W_5: real = 0.00000000E+000
w[5]
- _W_6: real = 0.00000000E+000
w[6]
- _W_7: real = 0.00000000E+000
w[7]
- _W_8: real = 0.00000000E+000
w[8]
- _W_9: real = 0.00000000E+000
w[9]
GGA_XC_VV10
Vydrov and Van Voorhis
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 5.90000000E+000
VV10 b parameter
- _C: real = 9.30000000E-003
VV10 C parameter
GGA_XC_XLYP
XLYP
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86
Becke 86 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86_MGC
Becke 86 with modified gradient correction for 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B88
Becke 88 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_PBE
Perdew, Burke & Ernzerhof in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_AIRY
Constantin et al based on the Airy gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 3.47380400E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 1.33983631E+002
a5 parameter
- _A6: real = 3.21706300E+000
a6 parameter
- _A7: real = 1.36707378E+002
a7 parameter
- _A8: real = 3.22347600E+000
a8 parameter
- _A9: real = 2.67548400E+000
a9 parameter
GGA_X_AK13
Armiento & Kuemmel 2013
- SCALE: real = 1.00000000E+000
Scales this functional
- _B1: real = 1.74959016E+000
B1
- _B2: real = -1.62613337E+000
B2
GGA_X_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _C: real = 7.16800000E-001
c
GGA_X_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.60000000E-001
Coefficient of the 2nd order expansion
GGA_X_B86
Becke 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.86878069E-003
Small x limit
- _GAMMA: real = 4.00000000E-003
Parameter in the denominator
- _OMEGA: real = 1.00000000E+000
Exponent of denominator
GGA_X_B86_MGC
Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.02997989E-003
Small x limit
- _GAMMA: real = 7.00000000E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B86_R
Revised Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.85566417E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B88
Becke 88
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88M
Becke 88 reoptimized to be used with tau1
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.50000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88_6311G
Becke 88 reoptimized with the 6-311G** basis set
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_BAYESIAN
Bayesian best fit for the enhancement factor
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BCGP
Burke, Cancio, Gould, and Pittalis
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.49000000E-001
Coefficient of the 2nd order expansion
GGA_X_BEEFVDW
BEEF-vdW exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BKL1
Type-I band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 2.50000000E+000
beta
- _GAMMA: real = 9.80000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BKL2
Type-II band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 5.00000000E-001
beta
- _GAMMA: real = 9.60000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BPCCAC
BPCCAC (GRAC for the energy)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_C09X
C09x to be used with the VdW of Rutgers-Chalmers
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_CAP
Correct Asymptotic Potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHAOAX: real = -2.19514973E-001
alphaoAx
- _C: real = 5.24053395E-002
c
GGA_X_CHACHIYO
Chachiyo exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_DK87_R1
dePristo & Kress 87 version R1
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61504000E-001
a1 parameter
- _ALPHA: real = 1.00000000E+000
alpha parameter
- _B1: real = 4.42860000E-002
b1 parameter
GGA_X_DK87_R2
dePristo & Kress 87 version R2
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61213000E-001
a1 parameter
- _ALPHA: real = 9.80000000E-001
alpha parameter
- _B1: real = 4.20760000E-002
b1 parameter
GGA_X_EB88
Non-empirical (excogitated) B88 functional of Becke and Elliott
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.96850263E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_ECMV92
Engel, Chevary, Macdonald and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 2.78428000E+001
a1
- _A2: real = 1.17683000E+001
a2
- _A3: real = 0.00000000E+000
a3
- _B1: real = 2.75026000E+001
b1
- _B2: real = 5.77280000E+000
b2
- _B3: real = 0.00000000E+000
b3
GGA_X_EV93
Engel and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 1.64712700E+000
a1
- _A2: real = 9.80118000E-001
a2
- _A3: real = 1.73990000E-002
a3
- _B1: real = 1.52367100E+000
b1
- _B2: real = 3.67229000E-001
b2
- _B3: real = 1.12820000E-002
b3
GGA_X_FD_LB94
Functional derivative recovered from the stray LB94 potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.00000000E-002
beta parameter
GGA_X_FD_REVLB94
Revised FD_LB94
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.00000000E-003
beta parameter
GGA_X_FT97_A
Filatov & Thiel 97 (version A)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.93000000E-003
beta0
- _BETA1: real = 0.00000000E+000
beta1
- _BETA2: real = 0.00000000E+000
beta2
GGA_X_FT97_B
Filatov & Thiel 97 (version B)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.91364400E-003
beta0
- _BETA1: real = 9.47416900E-004
beta1
- _BETA2: real = 6.25574632E+006
beta2
GGA_X_G96
Gill 96
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_GAM
Minnesota GAM exhange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.32730000E+000
_CC00
- _CC01: real = 8.86102000E-001
_CC01
- _CC02: real = -5.73833000E+000
_CC02
- _CC03: real = 8.60197000E+000
_CC03
- _CC10: real = -7.86018000E-001
_CC10
- _CC11: real = -4.78787000E+000
_CC11
- _CC12: real = 3.90989000E+000
_CC12
- _CC13: real = -2.11611000E+000
_CC13
- _CC20: real = 8.02575000E-001
_CC20
- _CC21: real = 1.44363000E+001
_CC21
- _CC22: real = 8.42735000E+000
_CC22
- _CC23: real = -6.21552000E+000
_CC23
- _CC30: real = -1.42331000E-001
_CC30
- _CC31: real = -1.34598000E+001
_CC31
- _CC32: real = 1.52355000E+000
_CC32
- _CC33: real = -1.00530000E+001
_CC33
GGA_X_GG99
Gilbert and Gill 1999
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _C0: real = 1.09878000E+000
LDA coefficient
- _C1: real = -2.51173000E+000
B88 coefficient
- _C2: real = 1.56233000E-002
dB88/dbeta coefficient
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_HJS_B88
HJS screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 9.68615000E-003
a0
- _A1: real = -2.42498000E-002
a1
- _A2: real = 2.59009000E-002
a2
- _A3: real = -1.36606000E-002
a3
- _A4: real = 3.09606000E-003
a4
- _A5: real = -7.32583000E-005
a5
- _B0: real = -2.50356000E+000
b0
- _B1: real = 2.79656000E+000
b1
- _B2: real = -1.79401000E+000
b2
- _B3: real = 7.14888000E-001
b3
- _B4: real = -1.65924000E-001
b4
- _B5: real = 1.18379000E-002
b5
- _B6: real = 3.78060000E-003
b6
- _B7: real = -1.57905000E-004
b7
- _B8: real = 1.45323000E-006
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B88_V2
HJS screened exchange B88 corrected version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.53933000E-002
a0
- _A1: real = -6.73075000E-002
a1
- _A2: real = 8.91476000E-002
a2
- _A3: real = -4.54168000E-002
a3
- _A4: real = -7.65813000E-003
a4
- _A5: real = 1.42506000E-002
a5
- _B0: real = -2.65060000E+000
b0
- _B1: real = 3.91108000E+000
b1
- _B2: real = -3.31509000E+000
b2
- _B3: real = 1.54485000E+000
b3
- _B4: real = -1.98386000E-001
b4
- _B5: real = -1.36112000E-001
b5
- _B6: real = 6.47862000E-002
b6
- _B7: real = 1.59586000E-002
b7
- _B8: real = -2.45066000E-004
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B97X
HJS screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.73550000E-003
a0
- _A1: real = 4.32970000E-002
a1
- _A2: real = -6.69379000E-002
a2
- _A3: real = 6.99060000E-002
a3
- _A4: real = -4.74635000E-002
a4
- _A5: real = 1.53092000E-002
a5
- _B0: real = 1.58279000E+001
b0
- _B1: real = -2.68145000E+001
b1
- _B2: real = 1.78127000E+001
b2
- _B3: real = -5.98246000E+000
b3
- _B4: real = 1.25408000E+000
b4
- _B5: real = -2.70783000E-001
b5
- _B6: real = 9.19536000E-002
b6
- _B7: real = -1.40960000E-002
b7
- _B8: real = 4.54660000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE
HJS screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.59941000E-002
a0
- _A1: real = 8.52995000E-002
a1
- _A2: real = -1.60368000E-001
a2
- _A3: real = 1.52645000E-001
a3
- _A4: real = -9.71263000E-002
a4
- _A5: real = 4.22061000E-002
a5
- _B0: real = 5.33319000E+000
b0
- _B1: real = -1.24780000E+001
b1
- _B2: real = 1.10988000E+001
b2
- _B3: real = -5.11013000E+000
b3
- _B4: real = 1.71468000E+000
b4
- _B5: real = -6.10380000E-001
b5
- _B6: real = 3.07555000E-001
b6
- _B7: real = -7.70547000E-002
b7
- _B8: real = 3.34840000E-002
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE_SOL
HJS screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 4.73330000E-003
a0
- _A1: real = 4.03304000E-002
a1
- _A2: real = -5.74615000E-002
a2
- _A3: real = 4.35395000E-002
a3
- _A4: real = -2.16251000E-002
a4
- _A5: real = 6.37210000E-003
a5
- _B0: real = 8.52056000E+000
b0
- _B1: real = -1.39885000E+001
b1
- _B2: real = 9.28583000E+000
b2
- _B3: real = -3.27287000E+000
b3
- _B4: real = 8.43499000E-001
b4
- _B5: real = -2.35543000E-001
b5
- _B6: real = 8.47074000E-002
b6
- _B7: real = -1.71561000E-002
b7
- _B8: real = 5.05520000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HTBS
Haas, Tran, Blaha, and Schwarz
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_ITYH
Short-range recipe for B88 functional - erf
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 2.00000000E-001
screening parameter
GGA_X_ITYH_OPTX
Short-range recipe for OPTX functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
- _OMEGA: real = 2.00000000E-001
omega
GGA_X_ITYH_PBE
Short-range recipe for PBE functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_X_KGG99
Gilbert and Gill 1999 (mixed)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_KT1
Exchange part of Keal and Tozer version 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _DELTA: real = 1.00000000E-001
delta
- _GAMMA: real = -6.00000000E-003
gamma
GGA_X_LAG
Local Airy Gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 0.00000000E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 0.00000000E+000
a5 parameter
- _A6: real = 0.00000000E+000
a6 parameter
- _A7: real = 0.00000000E+000
a7 parameter
- _A8: real = 0.00000000E+000
a8 parameter
- _A9: real = 0.00000000E+000
a9 parameter
GGA_X_LAMBDA_CH_N
lambda_CH(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.21500000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_LO_N
lambda_LO(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.27300000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_OC2_N
lambda_OC2(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.00000000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LB
van Leeuwen & Baerends
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LBM
van Leeuwen & Baerends modified
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LG93
Lacks & Gordon 93
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LSPBE
lsPBE, a PW91-like modification of PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.45165000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LSRPBE
lsRPBE, a PW91-like modification of RPBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 6.80892000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LV_RPW86
Berland and Hyldgaard
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MB88
Modified Becke 88 for proton transfer
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_MPBE
Adamo & Barone modification to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MPW91
mPW91 of Adamo & Barone
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.26000000E-003
a = 6 bt/X2S
- _EXPO: real = 3.72000000E+000
exponent of the power in the numerator
GGA_X_N12
Minnesota N12 exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.00000000E+000
_CC00
- _CC01: real = 5.07880000E-001
_CC01
- _CC02: real = 1.68233000E-001
_CC02
- _CC03: real = 1.28887000E-001
_CC03
- _CC10: real = 8.60211000E-002
_CC10
- _CC11: real = -1.71008000E+001
_CC11
- _CC12: real = 6.50814000E+001
_CC12
- _CC13: real = -7.01726000E+001
_CC13
- _CC20: real = -3.90755000E-001
_CC20
- _CC21: real = 5.13392000E+001
_CC21
- _CC22: real = -1.66220000E+002
_CC22
- _CC23: real = 1.42738000E+002
_CC23
- _CC30: real = 4.03611000E-001
_CC30
- _CC31: real = -3.44631000E+001
_CC31
- _CC32: real = 7.61661000E+001
_CC32
- _CC33: real = -2.41834000E+000
_CC33
GGA_X_NCAP
Nearly correct asymptotic potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.45111717E-001
alpha
- _BETA: real = 1.80856967E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 3.04121419E-001
zeta
GGA_X_NCAPR
Nearly correct asymptotic potential revised
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.43151038E-001
alpha
- _BETA: real = 1.79829466E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 5.00000000E-001
zeta
GGA_X_OL2
Exchange form based on Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 9.56457403E-002
aa
- _BB: real = 9.56457403E-002
bb
- _CC: real = 4.09883361E+000
cc
GGA_X_OPTB86B_VDW
Becke 86 reoptimized for use with vdW functional of Dion et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.03151949E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_OPTB88_VDW
opt-Becke 88 for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.36865924E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.98131701E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_OPTPBE_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_OPTX
Handy & Cohen OPTX 01
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
GGA_X_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEA
Madsen 07
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 4.37000000E-001
Asymptotic value of the enhancement function
- _MU: real = 3.46000000E-001
Coefficient of the 2nd order expansion
GGA_X_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.97000000E-001
defines the width of the interpolation
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MUGE: real = 1.23456790E-001
Limiting value for small s
- _MUPBE: real = 2.19514973E-001
Limiting value for large s
GGA_X_PBEK1_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.00000000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEPOW
PBE power
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBETRANS
Gradient-regulated connection-based correction for the PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBE_ERF_GWS
Short ranged PBE exchange (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 1.90000000E+001
exponent in short-range b-expansion
- _B_PBE: real = 2.19514973E-001
original b (AKA mu) from PBE
- _KAPPA: real = 8.04000000E-001
kappa from PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_X_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameter values used in Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000424E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510241E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_JSJR
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.51333934E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOD
Perdew, Burke & Ernzerhof with less precise value for beta
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19516451E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.75830000E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_R
Revised PBE from Zhang & Yang
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.24500000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.23456790E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_TCA
PBE revised by Tognetti et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.22700000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PW86
Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.29600000E+000
Coefficient of s^2 term
- _BB: real = 1.40000000E+001
Coefficient of s^4 term
- _CC: real = 2.00000000E-001
Coefficient of s^6 term
GGA_X_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.96450000E-001
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.79560000E+000
b parameter
- _C: real = 2.74300000E-001
c parameter
- _D: real = -1.50800000E-001
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 4.00000000E-003
f parameter
GGA_X_PW91_MOD
PW91, alternate version with more digits
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.20000000E-003
a = 6 bt/X2S
- _EXPO: real = 4.00000000E+000
exponent of the power in the numerator
GGA_X_Q1D
Functional for quasi-1D systems
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_REVSSB_D
Revised Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.08213800E+000
A, Constant s limit
- _B: real = 1.77998000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.46582000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.77998000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.28467300E+000
E in D s^2/(1 + E s^4)
- _F: real = 1.00000000E+000
F, prefactor for KT term
- _U: real = -6.18168000E-001
u, reweighting of KT and SSB terms
GGA_X_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_RPBE
Hammer, Hansen, and Norskov
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_RPW86
Refitted Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.85100000E+000
Coefficient of s^2 term
- _BB: real = 1.73300000E+001
Coefficient of s^4 term
- _CC: real = 1.63000000E-001
Coefficient of s^6 term
GGA_X_S12G
Swart 2012 GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.03842032E+000
A parameter
- _B: real = 7.18579680E-001
B parameter
- _C: real = 4.03198000E-003
C parameter
- _D: real = 1.04596000E-003
D parameter
- _E: real = 5.94635000E-003
E parameter
GGA_X_SFAT
Short-range recipe for B88 functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SFAT_PBE
Short-range recipe for PBE functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA
Second-order generalized gradient approximation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -2.95535000E+000
a1
- _A2: real = 1.57974000E+001
a2
- _A3: real = -9.11804000E+001
a3
- _A4: real = 9.62030000E+001
a4
- _A5: real = 1.86830000E-001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.50743000E+000
b1
- _B2: real = -1.29523000E+001
b2
- _B3: real = 4.97870000E+001
b3
- _B4: real = -3.32545000E+001
b4
- _B5: real = -1.11396000E+001
b5
- _KAPPA: real = 5.52000000E-001
kappa
- _MU: real = 1.23456790E-001
mu
GGA_X_SSB
Swart, Sola and Bickelhaupt
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07176900E+000
A, Constant s limit
- _B: real = 1.37574000E-001
B in B s^2/(1 + C s^2)
- _C: real = 1.87883000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.37574000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.63531500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.95010000E-001
F, prefactor for KT term
- _U: real = -1.20564300E+000
u, reweighting of KT and SSB terms
GGA_X_SSB_D
Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07996600E+000
A, Constant s limit
- _B: real = 1.97465000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.72729000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.97465000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 5.87364500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.49488000E-001
F, prefactor for KT term
- _U: real = -7.49940000E-001
u, reweighting of KT and SSB terms
GGA_X_SSB_SW
Swart, Sola and Bickelhaupt correction to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
A, Constant s limit
- _B: real = 1.91458000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.54433000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.80708000E-001
D in D s^2/(1 + E s^4)
- _E: real = 4.03667400E+000
E in D s^2/(1 + E s^4)
GGA_X_VMT84_GE
VMT{8,4} with constraint satisfaction with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT84_PBE
VMT{8,4} with constraint satisfaction with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_GE
Vela, Medel, and Trickey with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_PBE
Vela, Medel, and Trickey with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WC
Wu & Cohen
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WPBEH
short-range part of the PBE (default w=0 gives PBEh)
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 0.00000000E+000
screening parameter
GGA_X_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 9.19540000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.32140000E-001
Coefficient of the 2nd order expansion
GV09
Combination of three different exchange hole models
- CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]
Defines cutoff for lower integration boundary
- GAMMA: real = 1.00000000E+000
Parameter for Becke Roussel hole
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
HCTH
Uses the HCTH class of functionals
- PARAMETER_SET: enum = 120
Usage: PARAMETER_SET 407
Valid values:
93120147407HLE
Which version of the parameters should be used
HYB_GGA_XC_APBE0
Hybrid based on APBE
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_APF
APF hybrid functional
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B1LYP
B1LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1PW91
B1PW91
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1WC
B1WC
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.60000000E-001
Fraction of exact exchange
HYB_GGA_XC_B3LYP
B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP3
B3LYP with VWN functional 3 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP5
B3LYP with VWN functional 5 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYPS
B3LYP*
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.50000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP_MCM1
B3LYP-MCM1
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 1.98600000E-001
Fraction of exact exchange
- _P3: real = 6.70900000E-001
Fraction of non-local exchange correction
- _P4: real = 8.02900000E-001
Fraction of local exchange
- _P5: real = 1.13830000E+000
Fraction of non-local correlation correction
- _P6: real = 9.60400000E-001
Fraction of local correlation
HYB_GGA_XC_B3LYP_MCM2
B3LYP-MCM2
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 2.22800000E-001
Fraction of exact exchange
- _P3: real = 7.29000000E-001
Fraction of non-local exchange correction
- _P4: real = 8.08000000E-001
Fraction of local exchange
- _P5: real = 9.42100000E-001
Fraction of non-local correlation correction
- _P6: real = 9.58900000E-001
Fraction of local correlation
HYB_GGA_XC_B3P86
B3P86
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3P86_NWCHEM
B3P86, NWChem version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B3PW91
The original (ACM, B3PW91) hybrid of Becke
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B5050LYP
B5050LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 4.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B97
Becke 97
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.45400000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.47100000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.59610000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.73700000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.34870000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.48680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.09400000E-001
u^0 coefficient for exchange
- _CX1: real = 5.07300000E-001
u^1 coefficient for exchange
- _CX2: real = 7.48100000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.94300000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1
Becke 97-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.55689000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.88552000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -5.47869000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.20011000E-002
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.71681000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.87103000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.89518000E-001
u^0 coefficient for exchange
- _CX1: real = 5.73805000E-001
u^1 coefficient for exchange
- _CX2: real = 6.60975000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1P
version of B97 by Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.25300000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.34310000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22800000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.36780000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.50680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.77300000E-001
u^0 coefficient for exchange
- _CX1: real = 2.14900000E-001
u^1 coefficient for exchange
- _CX2: real = 1.52040000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.50000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_2
Becke 97-2
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.99849000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 1.40626000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.44060000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.85808000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -6.91682000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.94796000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.27642000E-001
u^0 coefficient for exchange
- _CX1: real = 4.78400000E-002
u^1 coefficient for exchange
- _CX2: real = 1.76125000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_3
Becke 97-3
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.13383000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.81196700E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 7.43130200E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.96934200E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.17442300E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62364900E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.32298000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 6.35919100E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -7.46400200E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.82708200E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.33464800E-001
u^0 coefficient for exchange
- _CX1: real = 2.92527000E-001
u^1 coefficient for exchange
- _CX2: real = 3.33878900E+000
u^2 coefficient for exchange
- _CX3: real = -1.05115800E+001
u^3 coefficient for exchange
- _CX4: real = 1.06090700E+001
u^4 coefficient for exchange
- _CXX: real = 2.69288000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_K
Boese-Martin for Kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.58613000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -6.20977000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 6.46106000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.23550000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.65399000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.20694000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 5.07863000E-001
u^0 coefficient for exchange
- _CX1: real = 1.46873000E+000
u^1 coefficient for exchange
- _CX2: real = -1.51301000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 4.20000000E-001
coefficient for exact exchange
HYB_GGA_XC_BHANDH
BHandH i.e. BHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BHANDHLYP
BHandHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BLYP35
BLYP35
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 3.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_CAMH_B3LYP
CAM version of B3LYP, tuned for TDDFT
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 5.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.10000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_B3LYP
CAMY version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.40000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_BLYP
CAMY version of BLYP
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CAMY_PBEH
CAMY hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of exact exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_B3LYP
CAM version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAM_O3LYP
CAM-O3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 9.26200000E-001
fraction of LDA exchage
- _C: real = 8.13300000E-001
fraction of OPTX gradient correction
- _CLR: real = 8.00000000E-001
fraction of long-range HF exchange
- _CLYP: real = 8.10000000E-001
fraction of LYP correlation
- _CSR: real = 1.16100000E-001
fraction of short-range HF exchange
- _OMEGA: real = 3.30000000E-001
range separation parameter
HYB_GGA_XC_CAM_PBEH
CAM hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_00
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 9.10000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 2.90000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_01
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.10000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_02
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 1.00000000E+000
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.20000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.35000000E-001
Range separation parameter
HYB_GGA_XC_CAP0
Correct Asymptotic Potential hybrid
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CASE21
CASE21: Constrained And Smoothed semi-Empirical 2021 functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 2.50000000E-001
ax parameter
- _CC0: real = 1.14597000E+000
cc0 parameter
- _CC1: real = 9.98463000E-001
cc1 parameter
- _CC2: real = 8.60252000E-001
cc2 parameter
- _CC3: real = 7.30431000E-001
cc3 parameter
- _CC4: real = 5.97762000E-001
cc4 parameter
- _CC5: real = 4.57063000E-001
cc5 parameter
- _CC6: real = 3.08760000E-001
cc6 parameter
- _CC7: real = 1.55654000E-001
cc7 parameter
- _CC8: real = 7.45555000E-005
cc8 parameter
- _CC9: real = -1.55941600E-001
cc9 parameter
- _CX0: real = 8.89402000E-001
cx0 parameter
- _CX1: real = 9.97849000E-001
cx1 parameter
- _CX2: real = 1.11912000E+000
cx2 parameter
- _CX3: real = 1.24555000E+000
cx3 parameter
- _CX4: real = 1.35175000E+000
cx4 parameter
- _CX5: real = 1.44740000E+000
cx5 parameter
- _CX6: real = 1.54252000E+000
cx6 parameter
- _CX7: real = 1.63761000E+000
cx7 parameter
- _CX8: real = 1.73269000E+000
cx8 parameter
- _CX9: real = 1.82777000E+000
cx9 parameter
- _GAMMAC: real = 1.49869874E+001
gammac parameter
- _GAMMAX: real = 2.73028573E-001
gammax parameter
HYB_GGA_XC_EDF2
EDF2
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HAPBE
Hybrid based in APBE and zvPBEloc
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HFLYP
HF + LYP correlation
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B88
HJS hybrid screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B97X
HJS hybrid screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE
HJS hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE_SOL
HJS hybrid screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HPBEINT
hPBEint
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.66666667E-001
Mixing parameter
HYB_GGA_XC_HSE03
HSE03
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.06066017E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.88988157E-001
Screening parameter for PBE
HYB_GGA_XC_HSE06
HSE06
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.10000000E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.10000000E-001
Screening parameter for PBE
HYB_GGA_XC_HSE12
HSE12
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.13000000E-001
Mixing parameter
- _OMEGA_HF: real = 9.78977840E-002
Screening parameter for HF
- _OMEGA_PBE: real = 9.78977840E-002
Screening parameter for PBE
HYB_GGA_XC_HSE12S
HSE12 (short-range version)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.25000000E-001
Mixing parameter