XC_FUNCTIONAL
References: Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, Heyd2004, Vosko1980, Goedecker1996, Perdew1981, Tao2003, Wellendorff2012
The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling parameters and potential types have to be specified in the HF section except from a few predefined combinations (see SECTION_PARAMETERS below). CP2K does NOT set it up automatically not even for LibXC functionals. [Edit on GitHub]
- SECTION_PARAMETERS: enum = NO_SHORTCUT
Lone keyword:
NO_SHORTCUT
Usage: &xc_functional BLYP
Valid values:
B3LYP
B3LYPPBE0
PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)BLYP
BLYPBP
BPPADE
PADELDA
Alias for PADEPBE
PBE (see note in section XC/XC_FUNCTIONAL/PBE)TPSS
TPSS (not available with LSD, use LIBXC version instead)HCTH120
HCTH120OLYP
OLYPBEEFVDW
BEEFVDWNO_SHORTCUT
NO_SHORTCUTNONE
NONE
Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]
Note
Thanks to Libxc there are 600+ functionals available. For ease of browsing their documentation has been inlined into this page. Each of the functionals has a corresponding subsection that, if present, enables the functional.
Built-in Functionals
BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GV09, HCTH, HYB_LDA_X_ERF, KE_GGA, LDA_HOLE_T_C_LR, LYP, LYP_ADIABATIC, OPTX, P86C, PADE, PBE, PBE_HOLE_T_C_LR, PW92, PZ81, TF, TFW, TPSS, VWN, XALPHA, XGGA, XWPBE
Libxc LDA_X Functionals
LDA_X, 1D_EXPONENTIAL, 1D_SOFT, 2D, ERF, RAE, REL, SLOC, YUKAWA
Libxc LDA_C Functionals
1D_CSC, 1D_LOOS, 2D_AMGB, 2D_PRM, BR78, CHACHIYO, CHACHIYO_MOD, EPC17, EPC17_2, EPC18_1, EPC18_2, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_ERF, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA
Libxc LDA_XC Functionals
1D_EHWLRG_1, 1D_EHWLRG_2, 1D_EHWLRG_3, CORRKSDT, GDSMFB, KSDT, LP_A, LP_B, TETER93, TIH, ZLP
Libxc LDA_K Functionals
GDS08_WORKER, LP, LP96, TF, ZLP
Libxc HYB_LDA_XC Functionals
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:
ORIG
B97GRIMME
B97_GRIMME
WB97X-V
B97-3C
switches between the B97 and Grimme parametrization
- SCALE_C: real = 1.00000000E+000
scales the correlation part of the functional
- SCALE_X: real = -1.00000000E+000
scales the exchange part of the functional, if -1 the default for the given parametrization is used
BECKE_ROUSSEL
Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential
- CUTOFF_RADIUS: real = 0.00000000E+000
Usage: CUTOFF_RADIUS 2.0
Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used
- GAMMA: real = 1.00000000E+000
Usage: GAMMA 0.8
Parameter in the exchange hole. Usually this is put to 1.0 or 0.8
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
BEEF
Uses the BEEFvdW exchange functional
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
CS1
Uses the CS1 functional
GGA_C_ACGGA
acGGA, asymptotically corrected GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ACGGAP
acGGA+, asymptotically corrected GGA correlation+
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _GAMMA: real = 8.09800000E-001
gamma
GGA_C_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 7.90305232E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_BMK
Boese-Martin correlation for kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.22334000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -3.46310000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.00731000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.11974000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -2.19098000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.38939000E+001
u^1 coefficient for same-spin correlation
- _CSS2: real = -4.43303000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.25982000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_CCDF
ccDF: coupled-cluster motivated density functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = -4.68000000E-002
c1 parameter
- _C2: real = 2.30000000E-002
c2 parameter
- _C3: real = 5.44000000E-001
c3 parameter
- _C4: real = 2.34010000E+001
c4 parameter
- _C5: real = 4.79000000E-001
c5 parameter
GGA_C_CHACHIYO
Chachiyo simple GGA correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AF: real = -7.77267500E-003
af parameter
- _AP: real = -1.55453500E-002
ap parameter
- _BF: real = 2.74203609E+001
bf parameter
- _BP: real = 2.04562557E+001
bp parameter
- _CF: real = 2.74203609E+001
cf parameter
- _CP: real = 2.04562557E+001
cp parameter
- _H: real = 6.67263200E-002
h parameter
GGA_C_CS1
A dynamical correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_FT97
Filatov & Thiel correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAM
Minnesota GAM correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.60548000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.94135000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 1.54176000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -5.99825000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.34119000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.31765000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 5.75592000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.43391000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.77281000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.52448000E+000
u^4 coefficient for same-spin correlation
GGA_C_GAPC
GapC
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_GAPLOC
Gaploc
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_HYB_TAU_HCTH
correlation part of hyb-tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.04900000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.83880000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35470000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.91330000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.86000000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.97820000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.06940000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 3.47470000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_LM
Langreth & Mehl
- SCALE: real = 1.00000000E+000
Scales this functional
- _F: real = 1.50000000E-001
f parameter
GGA_C_LYP
Lee, Yang & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a of LYP
- _B: real = 1.32000000E-001
Parameter b of LYP
- _C: real = 2.53300000E-001
Parameter c of LYP
- _D: real = 3.49000000E-001
Parameter d of LYP
GGA_C_LYPR
Short-range LYP by Ai, Fang, and Su
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.91800000E-002
Parameter a
- _B: real = 1.32000000E-001
Parameter b
- _C: real = 2.53300000E-001
Parameter c
- _D: real = 3.49000000E-001
Parameter d
- _M1: real = 1.52838428E-001
Parameter m1
- _M2: real = 8.73362445E-001
Parameter m2
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_C_MGGAC
beta fitted to LC20 to be used with MGGAC
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.00000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_N12
Minnesota N12 correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.00000000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24511000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.52893000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.44407000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.96870000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.00000000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -5.53170000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.07958000E+001
u^2 coefficient for same-spin correlation
- _CSS3: real = -5.64196000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.21250000E+001
u^4 coefficient for same-spin correlation
GGA_C_N12_SX
Minnesota N12-SX correlation functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.33615000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.24128000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.06407000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.60471000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = 2.51047000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.63373000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.05450000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -7.29853000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 4.94024000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -7.31760000E+000
u^4 coefficient for same-spin correlation
GGA_C_OPTC
Optimized correlation functional of Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _C1: real = 1.10150000E+000
c1
- _C2: real = 6.62500000E-001
c2
GGA_C_OP_B88
one-parameter progressive functional (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_G96
one-parameter progressive functional (G96 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PBE
one-parameter progressive functional (PBE version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_PW91
one-parameter progressive functional (PW91 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_OP_XALPHA
one-parameter progressive functional (Xalpha version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_P86
Perdew 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN
Perdew 86 based on VWN5 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91950000E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86VWN_FT
Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_P86_FT
Perdew 86 with more accurate value for ftilde
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.66700000E-003
linear parameter in eq 6
- _BB: real = 2.56800000E-003
constant in the numerator in eq 6
- _FTILDE: real = 1.91995662E-001
constant in eq 9
- _MALPHA: real = 2.32660000E-002
alpha in eq 6
- _MBETA: real = 7.38900000E-006
beta in eq 6
- _MDELTA: real = 4.72000000E-001
delta in eq 6
- _MGAMMA: real = 8.72300000E+000
gamma in eq 6
GGA_C_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.20000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBELOC
Semilocal dynamical correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_PBE_ERF_GWS
Short ranged PBE correlation (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _A_C: real = 2.78000000E+000
exponent in beta expansion
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_C_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameters from Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67263212E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_JRGX
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 3.75263643E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.38400000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 4.60000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PBE_VWN
Perdew, Burke & Ernzerhof based on VWN correlation
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REGTPSS
regularized TPSS correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_REVTCA
Tognetti, Cortona, Adamo (revised)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 5.30000000E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_SCAN_E0
GGA component of SCAN
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -4.62334000E+000
a1
- _A2: real = 8.00410000E+000
a2
- _A3: real = -1.30226000E+002
a3
- _A4: real = 3.82685000E+001
a4
- _A5: real = 6.95599000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.62334000E+000
b1
- _B2: real = 9.36393000E+000
b2
- _B3: real = 3.45114000E+001
b3
- _B4: real = -1.85684000E+001
b4
- _B5: real = -1.65190000E-001
b5
GGA_C_SOGGA11_X
To be used with HYB_GGA_X_SOGGA11_X
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = 7.82439000E+001
a1
- _A2: real = 2.57211000E+001
a2
- _A3: real = -1.38830000E+001
a3
- _A4: real = -9.87375000E+000
a4
- _A5: real = -1.41357000E+001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = -7.92439000E+001
b1
- _B2: real = 1.63725000E+001
b2
- _B3: real = 2.08129000E+000
b3
- _B4: real = 7.50769000E+000
b4
- _B5: real = -1.01861000E+001
b5
GGA_C_SPBE
PBE correlation to be used with the SSB exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 0.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 6.67245506E-002
beta constant
- _GAMMA: real = 3.10906909E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_TAU_HCTH
correlation part of tau-hcth
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.52620000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.36380000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.40800000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -3.37550000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.13850000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -9.08600000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = -5.49000000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.74800000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
GGA_C_TCA
Tognetti, Cortona, Adamo
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_TM_LYP
Takkar and McCarthy reparametrization, also known as reLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 3.93000000E-002
Parameter a of LYP
- _B: real = 2.10000000E-001
Parameter b of LYP
- _C: real = 4.10000000E-001
Parameter c of LYP
- _D: real = 1.50000000E-001
Parameter d of LYP
GGA_C_TM_PBE
Thakkar and McCarthy reparametrization
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = -5.27280000E-002
beta constant
- _GAMMA: real = -1.56000000E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_W94
Wilson 94 (Eq. 25)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_WI
Wilson & Ivanov
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -6.52000000E-003
a parameter
- _B: real = 7.00000000E-004
b parameter
- _C: real = 2.10000000E-001
c parameter
- _D: real = 2.00000000E-003
d parameter
- _K: real = 1.00000000E-003
k parameter
GGA_C_WI0
Wilson & Ivanov initial version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = -4.40000000E-001
a parameter
- _B: real = 3.24070000E-003
b parameter
- _C: real = 7.80000000E+000
c parameter
- _D: real = 7.30000000E-003
d parameter
- _K: real = 3.11000000E-004
k parameter
GGA_C_WL
Wilson & Levy
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 1.00000000E+000
Multiplies the A t^2 term. Used in the SPBE functional
- _BETA: real = 8.98090000E-002
beta constant
- _GAMMA: real = 2.04335577E-002
(1 - ln(2))/Pi^2 in the PBE
GGA_C_ZPBEINT
spin-dependent gradient correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZPBESOL
spin-dependent gradient correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBEINT
another spin-dependent correction to PBEint
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBELOC
PBEloc variation with enhanced compatibility with exact exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_C_ZVPBESOL
another spin-dependent correction to PBEsol
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP1
gamma-TFvW form by Acharya et al [\(g = 1 - 1.412/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP2
gamma-TFvW form by Acharya et al [\(g = 1 - 1.332/N^{1/3}\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP3
gamma-TFvW form by Acharya et al [\(g = 1 - 1.513/N^{0.35}]\)
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_ABSP4
gamma-TFvW form by Acharya et al [\(g = l = 1/(1 + 1.332/N^{1/3})\)]
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_APBEINT
interpolated version of APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_BALTIN
TF-lambda-vW form by Baltin (l = 5/9)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 5.55555556E-001
Lambda
GGA_K_DK
DePristo and Kress
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 1.32613122E-004
coefficient for x^4 in numerator
- _A3: real = -5.54039864E-007
coefficient for x^6 in numerator
- _A4: real = 2.29777723E-009
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 9.28407210E-005
coefficient for x^4 in denominator
- _B3: real = 8.39862070E-008
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_ERNZERHOF
Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.35000000E+002
constant term in numerator
- _A1: real = 4.60748620E-001
coefficient for x^2 in numerator
- _A2: real = 1.35388578E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.35000000E+002
constant term in denominator
- _B1: real = 4.93659235E-002
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_EXP4
Intermediate form between PBE3 and PBE4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_B88
Fuentealba & Reyes (B88 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_FR_PW86
Fuentealba & Reyes (PW86 version)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GDS08
Combined analytical theory with Monte Carlo sampling
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GE2
Second-order gradient expansion of the kinetic energy density
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.11111111E-001
Lambda
GGA_K_GHDS10
As GDS08 but for an electron gas with spin
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GHDS10R
Reparametrized GHDS10
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GOLDEN
TF-lambda-vW form by Golden (l = 13/45)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.88888889E-001
Lambda
GGA_K_GP85
gamma-TFvW form by Ghosh and Parr
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_GR
gamma-TFvW form by Gazquez and Robles
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LC94
Lembarki & Chermette
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 9.39070000E-002
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.63200000E+001
b parameter
- _C: real = 2.66080000E-001
c parameter
- _D: real = -8.09615000E-002
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 5.77670000E-005
f parameter
GGA_K_LGAP
LGAP by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.00000000E-001
kappa parameter
- _MU1: real = 1.63750000E-002
mu1 parameter
- _MU2: real = 2.31734070E-001
mu2 parameter
- _MU3: real = 3.65365165E-002
mu3 parameter
GGA_K_LGAP_GE
LGAP-GE by Constantin et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU1: real = 1.31000000E-002
mu1 parameter
- _MU2: real = 1.85280000E-001
mu2 parameter
- _MU3: real = 2.62000000E-002
mu3 parameter
GGA_K_LIEB
TF-lambda-vW form by Lieb (l = 0.185909191)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.85909191E-001
Lambda
GGA_K_LKT
Luo-Karasiev-Trickey GGA kinetic
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.30000000E+000
a
GGA_K_LLP
Lee, Lee & Parr
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_LUDENA
gamma-TFvW form by Ludena
- N: real = 1.00000000E+000
Number of electrons
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_MEYER
Meyer, Wang, and Young
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL1
Ou-Yang and Levy v.1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_OL2
Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PBE2
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 2.94200000E-001
a
- _C1: real = 2.03090000E+000
c1
- _C2: real = 0.00000000E+000
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE3
Three parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 4.13550000E+000
a
- _C1: real = -3.74250000E+000
c1
- _C2: real = 5.02580000E+001
c2
- _C3: real = 0.00000000E+000
c3
GGA_K_PBE4
Four parameter PBE-like expansion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.71070000E+000
a
- _C1: real = -7.23330000E+000
c1
- _C2: real = 6.16450000E+001
c2
- _C3: real = -9.36830000E+001
c3
GGA_K_PEARSON
Pearson 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_PERDEW
Perdew
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.45458339E+000
coefficient for x^2 in numerator
- _A2: real = 4.43216173E-003
coefficient for x^4 in numerator
- _A3: real = 0.00000000E+000
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.45153587E+000
coefficient for x^2 in denominator
- _B2: real = 0.00000000E+000
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_PG1
PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
- SCALE: real = 1.00000000E+000
Scales this functional
- _MU: real = 1.00000000E+000
Prefactor in exponent
GGA_K_RATIONAL_P
RATIONAL\(^{p}\) by Lehtomaki and Lopez-Acevedo (by default \(p=3/2\), \(C_{2}=0.7687\))
- SCALE: real = 1.00000000E+000
Scales this functional
- _C2: real = 7.68700000E-001
Coefficient for s^2
- _P: real = 1.50000000E+000
Exponent
GGA_K_REVAPBE
revised APBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_REVAPBEINT
interpolated version of revAPBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TFVW
Thomas-Fermi plus von Weiszaecker correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_TFVW_OPT
empirically optimized gamma-TFvW form
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 6.97000000E-001
Gamma
- _LAMBDA: real = 5.99000000E-001
Lambda
GGA_K_THAKKAR
Thakkar 1992
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TKVLN
Trickey, Karasiev, and Vela
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW1
Tran and Wesolowski set 1 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW2
Tran and Wesolowski set 2 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW3
Tran and Wesolowski set 3 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_TW4
Tran and Wesolowski set 4 (Table II)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_K_VJKS
Vitos, Johansson, Kollar, and Skriver
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 1.47176273E-002
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = -1.92041595E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = 1.07140509E-002
coefficient for x^2 in denominator
- _B2: real = 1.16704954E-005
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VSK
Vitos, Skriver, and Kollar
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.00000000E+000
constant term in numerator
- _A1: real = 2.89491527E-003
coefficient for x^2 in numerator
- _A2: real = 0.00000000E+000
coefficient for x^4 in numerator
- _A3: real = 1.00849663E-007
coefficient for x^6 in numerator
- _A4: real = 0.00000000E+000
coefficient for x^8 in numerator
- _B0: real = 1.00000000E+000
constant term in denominator
- _B1: real = -1.52363962E-004
coefficient for x^2 in denominator
- _B2: real = 3.67722064E-006
coefficient for x^4 in denominator
- _B3: real = 0.00000000E+000
coefficient for x^6 in denominator
- _B4: real = 0.00000000E+000
coefficient for x^8 in denominator
GGA_K_VT84F
VT84F by Karasiev et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.29650000E+000
alpha parameter
- _MU: real = 2.77800000E+000
mu parameter
GGA_K_VW
von Weiszaecker correction to Thomas-Fermi
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 0.00000000E+000
Gamma
- _LAMBDA: real = 1.00000000E+000
Lambda
GGA_K_YT65
TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
- SCALE: real = 1.00000000E+000
Scales this functional
- _GAMMA: real = 1.00000000E+000
Gamma
- _LAMBDA: real = 2.00000000E-001
Lambda
GGA_XC_B97_3C
Becke 97-3c by Grimme et. al.
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.35047000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.53210300E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.53015750E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.43788000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.44442000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.63743600E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.07661600E+000
u^0 coefficient for exchange
- _CX1: real = -4.69912000E-001
u^1 coefficient for exchange
- _CX2: real = 3.32244200E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_D
Becke 97-D
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 6.90410000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.30270000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49712000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.23400000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.56208000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 1.94293000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08662000E+000
u^0 coefficient for exchange
- _CX1: real = -5.21270000E-001
u^1 coefficient for exchange
- _CX2: real = 3.25429000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_B97_GGA1
Becke 97 GGA-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.96100000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 5.70600000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.49820000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.88300000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.11700000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.32350000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.10680000E+000
u^0 coefficient for exchange
- _CX1: real = -8.76500000E-001
u^1 coefficient for exchange
- _CX2: real = 4.26390000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
GGA_XC_BEEFVDW
BEEF-vdW exchange-correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_EDF1
EDF1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_HCTH_120
HCTH/120
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.14730000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 6.92982000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.47073000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.31098000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.13234000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 4.89508000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.60699000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.32917000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.99247000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.48531000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09163000E+000
u^0 coefficient for exchange
- _CX1: real = -7.47215000E-001
u^1 coefficient for exchange
- _CX2: real = 5.07833000E+000
u^2 coefficient for exchange
- _CX3: real = -4.10746000E+000
u^3 coefficient for exchange
- _CX4: real = 1.17173000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_147
HCTH/147
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.42352000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.01464000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -2.83822000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 3.50329000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.04284000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62576000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.71436000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.30636000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 1.05747000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 8.85429000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09025000E+000
u^0 coefficient for exchange
- _CX1: real = -7.99194000E-001
u^1 coefficient for exchange
- _CX2: real = 5.57212000E+000
u^2 coefficient for exchange
- _CX3: real = -5.86760000E+000
u^3 coefficient for exchange
- _CX4: real = 3.04544000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407
HCTH/407
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 5.89076000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.42374000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.92218000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 4.25721000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.20052000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.18777000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -2.40292000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 5.61741000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -9.17923000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 6.24798000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08184000E+000
u^0 coefficient for exchange
- _CX1: real = -5.18339000E-001
u^1 coefficient for exchange
- _CX2: real = 3.42562000E+000
u^2 coefficient for exchange
- _CX3: real = -2.62901000E+000
u^3 coefficient for exchange
- _CX4: real = 2.28855000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_407P
HCTH/407+
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.36040000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.00750000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.06110000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.94180000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.03020000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.04790000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 4.98070000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -1.28900000E+001
u^3 coefficient for same-spin correlation
- _CSS4: real = 9.64460000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.08018000E+000
u^0 coefficient for exchange
- _CX1: real = -4.11700000E-001
u^1 coefficient for exchange
- _CX2: real = 2.43680000E+000
u^2 coefficient for exchange
- _CX3: real = 1.38900000E+000
u^3 coefficient for exchange
- _CX4: real = -1.35290000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_93
HCTH/93
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 7.29974000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 3.35287000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.15430000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 8.08564000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -4.47857000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22601000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -3.38622000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.25170000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.02496000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.55396000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.09320000E+000
u^0 coefficient for exchange
- _CX1: real = -7.44056000E-001
u^1 coefficient for exchange
- _CX2: real = 5.59920000E+000
u^2 coefficient for exchange
- _CX3: real = -6.78549000E+000
u^3 coefficient for exchange
- _CX4: real = 4.49357000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P14
HCTH p=1/4
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 8.21827000E-002
u^0 coefficient for opposite-spin correlation
- _COS1: real = 4.56466000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -1.35529000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = 1.33820000E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -3.17493000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.82414000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = 3.18843000E-002
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.78512000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 2.39795000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = -8.76909000E-001
u^4 coefficient for same-spin correlation
- _CX0: real = 1.03161000E+000
u^0 coefficient for exchange
- _CX1: real = -3.60781000E-001
u^1 coefficient for exchange
- _CX2: real = 3.51994000E+000
u^2 coefficient for exchange
- _CX3: real = -4.95944000E+000
u^3 coefficient for exchange
- _CX4: real = 2.41165000E+000
u^4 coefficient for exchange
GGA_XC_HCTH_P76
HCTH p=7/6
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.92949000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = -5.73335000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 5.08757000E+001
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.35475000E+002
u^3 coefficient for opposite-spin correlation
- _COS4: real = 1.01268000E+002
u^4 coefficient for opposite-spin correlation
- _CSS0: real = -3.92143000E+000
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.10098000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -9.14050000E-002
u^2 coefficient for same-spin correlation
- _CSS3: real = -8.59723000E-001
u^3 coefficient for same-spin correlation
- _CSS4: real = 2.07184000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.16525000E+000
u^0 coefficient for exchange
- _CX1: real = -5.83033000E-001
u^1 coefficient for exchange
- _CX2: real = 2.51769000E+000
u^2 coefficient for exchange
- _CX3: real = 3.81278000E+000
u^3 coefficient for exchange
- _CX4: real = -5.45906000E+000
u^4 coefficient for exchange
GGA_XC_HLE16
high local exchange 2016
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 2.94538000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.21187000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -9.61090000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 2.12860500E+001
u^3 coefficient for opposite-spin correlation
- _COS4: real = -2.10026000E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.93885000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.20146000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 2.80870500E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -4.58961500E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 3.12399000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 1.35230000E+000
u^0 coefficient for exchange
- _CX1: real = -6.47923750E-001
u^1 coefficient for exchange
- _CX2: real = 4.28202500E+000
u^2 coefficient for exchange
- _CX3: real = -3.28626250E+000
u^3 coefficient for exchange
- _CX4: real = 2.86068750E+000
u^4 coefficient for exchange
GGA_XC_KT1
Keal and Tozer, version 1
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT2
Keal and Tozer, version 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_KT3
Keal and Tozer, version 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP
Functional for organometallic chemistry
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MOHLYP2
Functional for barrier heights
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_MPWLYP1W
mPWLYP1w
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_NCAP
NCAP exchange + P86 correlation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OBLYP_D
oBLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPBE_D
oPBE-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_OPWLYP_D
oPWLYP-D functional of Goerigk and Grimme
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBE1W
PBE1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_PBELYP1W
PBELYP1W
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH1
Tozer and Handy v. 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -7.28255000E-001
w[0]
- _W_10: real = 4.61795000E-002
w[10]
- _W_11: real = -7.57191000E-003
w[11]
- _W_12: real = -2.42717000E-003
w[12]
- _W_13: real = 4.28140000E-002
w[13]
- _W_14: real = -7.44891000E-002
w[14]
- _W_15: real = 3.86577000E-002
w[15]
- _W_16: real = -3.52519000E-001
w[16]
- _W_17: real = 2.19805000E+000
w[17]
- _W_18: real = -3.72927000E+000
w[18]
- _W_19: real = 1.94441000E+000
w[19]
- _W_1: real = 3.31699000E-001
w[1]
- _W_20: real = 1.28877000E-001
w[20]
- _W_2: real = -1.02946000E+000
w[2]
- _W_3: real = 2.35703000E-001
w[3]
- _W_4: real = -8.76221000E-002
w[4]
- _W_5: real = 1.40854000E-001
w[5]
- _W_6: real = 3.36982000E-002
w[6]
- _W_7: real = -3.53615000E-002
w[7]
- _W_8: real = 4.97930000E-003
w[8]
- _W_9: real = -6.45900000E-002
w[9]
GGA_XC_TH2
Tozer and Handy v. 2
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH3
Tozer and Handy v. 3
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH4
Tozer and Handy v. 4
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_XC_TH_FC
Tozer and Handy v. FC
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCFO
Tozer and Handy v. FCFO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -8.64448000E-001
w[0]
- _W_10: real = 5.56080000E-002
w[10]
- _W_11: real = -9.36227000E-003
w[11]
- _W_12: real = -6.77146000E-003
w[12]
- _W_13: real = 5.15199000E-002
w[13]
- _W_14: real = -8.74213000E-002
w[14]
- _W_15: real = 4.23827000E-002
w[15]
- _W_16: real = 4.31940000E-001
w[16]
- _W_17: real = -6.91153000E-001
w[17]
- _W_18: real = -6.37866000E-001
w[18]
- _W_19: real = 1.07565000E+000
w[19]
- _W_1: real = 5.65130000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.27306000E+000
w[2]
- _W_3: real = 3.09681000E-001
w[3]
- _W_4: real = -2.87658000E-001
w[4]
- _W_5: real = 5.88767000E-001
w[5]
- _W_6: real = -2.52700000E-001
w[6]
- _W_7: real = 2.23563000E-002
w[7]
- _W_8: real = 1.40131000E-002
w[8]
- _W_9: real = -8.26608000E-002
w[9]
GGA_XC_TH_FCO
Tozer and Handy v. FCO
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -9.62998000E-001
w[0]
- _W_10: real = 3.83072000E-002
w[10]
- _W_11: real = -5.26905000E-003
w[11]
- _W_12: real = -3.81514000E-003
w[12]
- _W_13: real = 3.21541000E-002
w[13]
- _W_14: real = -5.68280000E-002
w[14]
- _W_15: real = 2.88585000E-002
w[15]
- _W_16: real = 3.68326000E-001
w[16]
- _W_17: real = -3.28799000E-001
w[17]
- _W_18: real = -1.22595000E+000
w[18]
- _W_19: real = 1.36412000E+000
w[19]
- _W_1: real = 8.60233000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.54092000E+000
w[2]
- _W_3: real = 3.81602000E-001
w[3]
- _W_4: real = -2.10208000E-001
w[4]
- _W_5: real = 3.91496000E-001
w[5]
- _W_6: real = -1.07660000E-001
w[6]
- _W_7: real = -1.05324000E-002
w[7]
- _W_8: real = 8.37384000E-003
w[8]
- _W_9: real = -6.17859000E-002
w[9]
GGA_XC_TH_FL
Tozer and Handy v. FL
- SCALE: real = 1.00000000E+000
Scales this functional
- _W_0: real = -1.06141000E+000
w[0]
- _W_10: real = 0.00000000E+000
w[10]
- _W_11: real = 0.00000000E+000
w[11]
- _W_12: real = 0.00000000E+000
w[12]
- _W_13: real = 0.00000000E+000
w[13]
- _W_14: real = 0.00000000E+000
w[14]
- _W_15: real = 0.00000000E+000
w[15]
- _W_16: real = 0.00000000E+000
w[16]
- _W_17: real = 0.00000000E+000
w[17]
- _W_18: real = 0.00000000E+000
w[18]
- _W_19: real = 0.00000000E+000
w[19]
- _W_1: real = 8.98203000E-001
w[1]
- _W_20: real = 0.00000000E+000
w[20]
- _W_2: real = -1.34439000E+000
w[2]
- _W_3: real = 3.02369000E-001
w[3]
- _W_4: real = 0.00000000E+000
w[4]
- _W_5: real = 0.00000000E+000
w[5]
- _W_6: real = 0.00000000E+000
w[6]
- _W_7: real = 0.00000000E+000
w[7]
- _W_8: real = 0.00000000E+000
w[8]
- _W_9: real = 0.00000000E+000
w[9]
GGA_XC_VV10
Vydrov and Van Voorhis
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 5.90000000E+000
VV10 b parameter
- _C: real = 9.30000000E-003
VV10 C parameter
GGA_XC_XLYP
XLYP
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86
Becke 86 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B86_MGC
Becke 86 with modified gradient correction for 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_B88
Becke 88 in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_2D_PBE
Perdew, Burke & Ernzerhof in 2D
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_AIRY
Constantin et al based on the Airy gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 3.47380400E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 1.33983631E+002
a5 parameter
- _A6: real = 3.21706300E+000
a6 parameter
- _A7: real = 1.36707378E+002
a7 parameter
- _A8: real = 3.22347600E+000
a8 parameter
- _A9: real = 2.67548400E+000
a9 parameter
GGA_X_AK13
Armiento & Kuemmel 2013
- SCALE: real = 1.00000000E+000
Scales this functional
- _B1: real = 1.74959016E+000
B1
- _B2: real = -1.62613337E+000
B2
GGA_X_AM05
Armiento & Mattsson 05
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.80400000E+000
alpha
- _C: real = 7.16800000E-001
c
GGA_X_APBE
mu fixed from the semiclassical neutral atom
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.60000000E-001
Coefficient of the 2nd order expansion
GGA_X_B86
Becke 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.86878069E-003
Small x limit
- _GAMMA: real = 4.00000000E-003
Parameter in the denominator
- _OMEGA: real = 1.00000000E+000
Exponent of denominator
GGA_X_B86_MGC
Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.02997989E-003
Small x limit
- _GAMMA: real = 7.00000000E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B86_R
Revised Becke 86 with modified gradient correction
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.85566417E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_B88
Becke 88
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88M
Becke 88 reoptimized to be used with tau1
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.50000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_B88_6311G
Becke 88 reoptimized with the 6-311G** basis set
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_BAYESIAN
Bayesian best fit for the enhancement factor
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BCGP
Burke, Cancio, Gould, and Pittalis
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.49000000E-001
Coefficient of the 2nd order expansion
GGA_X_BEEFVDW
BEEF-vdW exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_BKL1
Type-I band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 2.50000000E+000
beta
- _GAMMA: real = 9.80000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BKL2
Type-II band gap functional by Bhattacharjee, Koshi and Lee
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E-002
alpha
- _BETA: real = 5.00000000E-001
beta
- _GAMMA: real = 9.60000000E-001
gamma
- _KAPPA: real = 8.04000000E-001
kappa
- _MU1: real = 2.73028573E-001
mu1 = mu / kappa
GGA_X_BPCCAC
BPCCAC (GRAC for the energy)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_C09X
C09x to be used with the VdW of Rutgers-Chalmers
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_CAP
Correct Asymptotic Potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHAOAX: real = -2.19514973E-001
alphaoAx
- _C: real = 5.24053395E-002
c
GGA_X_CHACHIYO
Chachiyo exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_DK87_R1
dePristo & Kress 87 version R1
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61504000E-001
a1 parameter
- _ALPHA: real = 1.00000000E+000
alpha parameter
- _B1: real = 4.42860000E-002
b1 parameter
GGA_X_DK87_R2
dePristo & Kress 87 version R2
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 8.61213000E-001
a1 parameter
- _ALPHA: real = 9.80000000E-001
alpha parameter
- _B1: real = 4.20760000E-002
b1 parameter
GGA_X_EB88
Non-empirical (excogitated) B88 functional of Becke and Elliott
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.96850263E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_ECMV92
Engel, Chevary, Macdonald and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 2.78428000E+001
a1
- _A2: real = 1.17683000E+001
a2
- _A3: real = 0.00000000E+000
a3
- _B1: real = 2.75026000E+001
b1
- _B2: real = 5.77280000E+000
b2
- _B3: real = 0.00000000E+000
b3
GGA_X_EV93
Engel and Vosko
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 1.64712700E+000
a1
- _A2: real = 9.80118000E-001
a2
- _A3: real = 1.73990000E-002
a3
- _B1: real = 1.52367100E+000
b1
- _B2: real = 3.67229000E-001
b2
- _B3: real = 1.12820000E-002
b3
GGA_X_FD_LB94
Functional derivative recovered from the stray LB94 potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 5.00000000E-002
beta parameter
GGA_X_FD_REVLB94
Revised FD_LB94
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.00000000E-003
beta parameter
GGA_X_FT97_A
Filatov & Thiel 97 (version A)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.93000000E-003
beta0
- _BETA1: real = 0.00000000E+000
beta1
- _BETA2: real = 0.00000000E+000
beta2
GGA_X_FT97_B
Filatov & Thiel 97 (version B)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA0: real = 2.91364400E-003
beta0
- _BETA1: real = 9.47416900E-004
beta1
- _BETA2: real = 6.25574632E+006
beta2
GGA_X_G96
Gill 96
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_GAM
Minnesota GAM exhange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.32730000E+000
_CC00
- _CC01: real = 8.86102000E-001
_CC01
- _CC02: real = -5.73833000E+000
_CC02
- _CC03: real = 8.60197000E+000
_CC03
- _CC10: real = -7.86018000E-001
_CC10
- _CC11: real = -4.78787000E+000
_CC11
- _CC12: real = 3.90989000E+000
_CC12
- _CC13: real = -2.11611000E+000
_CC13
- _CC20: real = 8.02575000E-001
_CC20
- _CC21: real = 1.44363000E+001
_CC21
- _CC22: real = 8.42735000E+000
_CC22
- _CC23: real = -6.21552000E+000
_CC23
- _CC30: real = -1.42331000E-001
_CC30
- _CC31: real = -1.34598000E+001
_CC31
- _CC32: real = 1.52355000E+000
_CC32
- _CC33: real = -1.00530000E+001
_CC33
GGA_X_GG99
Gilbert and Gill 1999
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_HCTH_A
HCTH-A
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.20000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _C0: real = 1.09878000E+000
LDA coefficient
- _C1: real = -2.51173000E+000
B88 coefficient
- _C2: real = 1.56233000E-002
dB88/dbeta coefficient
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_HJS_B88
HJS screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 9.68615000E-003
a0
- _A1: real = -2.42498000E-002
a1
- _A2: real = 2.59009000E-002
a2
- _A3: real = -1.36606000E-002
a3
- _A4: real = 3.09606000E-003
a4
- _A5: real = -7.32583000E-005
a5
- _B0: real = -2.50356000E+000
b0
- _B1: real = 2.79656000E+000
b1
- _B2: real = -1.79401000E+000
b2
- _B3: real = 7.14888000E-001
b3
- _B4: real = -1.65924000E-001
b4
- _B5: real = 1.18379000E-002
b5
- _B6: real = 3.78060000E-003
b6
- _B7: real = -1.57905000E-004
b7
- _B8: real = 1.45323000E-006
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B88_V2
HJS screened exchange B88 corrected version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.53933000E-002
a0
- _A1: real = -6.73075000E-002
a1
- _A2: real = 8.91476000E-002
a2
- _A3: real = -4.54168000E-002
a3
- _A4: real = -7.65813000E-003
a4
- _A5: real = 1.42506000E-002
a5
- _B0: real = -2.65060000E+000
b0
- _B1: real = 3.91108000E+000
b1
- _B2: real = -3.31509000E+000
b2
- _B3: real = 1.54485000E+000
b3
- _B4: real = -1.98386000E-001
b4
- _B5: real = -1.36112000E-001
b5
- _B6: real = 6.47862000E-002
b6
- _B7: real = 1.59586000E-002
b7
- _B8: real = -2.45066000E-004
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_B97X
HJS screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.73550000E-003
a0
- _A1: real = 4.32970000E-002
a1
- _A2: real = -6.69379000E-002
a2
- _A3: real = 6.99060000E-002
a3
- _A4: real = -4.74635000E-002
a4
- _A5: real = 1.53092000E-002
a5
- _B0: real = 1.58279000E+001
b0
- _B1: real = -2.68145000E+001
b1
- _B2: real = 1.78127000E+001
b2
- _B3: real = -5.98246000E+000
b3
- _B4: real = 1.25408000E+000
b4
- _B5: real = -2.70783000E-001
b5
- _B6: real = 9.19536000E-002
b6
- _B7: real = -1.40960000E-002
b7
- _B8: real = 4.54660000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE
HJS screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.59941000E-002
a0
- _A1: real = 8.52995000E-002
a1
- _A2: real = -1.60368000E-001
a2
- _A3: real = 1.52645000E-001
a3
- _A4: real = -9.71263000E-002
a4
- _A5: real = 4.22061000E-002
a5
- _B0: real = 5.33319000E+000
b0
- _B1: real = -1.24780000E+001
b1
- _B2: real = 1.10988000E+001
b2
- _B3: real = -5.11013000E+000
b3
- _B4: real = 1.71468000E+000
b4
- _B5: real = -6.10380000E-001
b5
- _B6: real = 3.07555000E-001
b6
- _B7: real = -7.70547000E-002
b7
- _B8: real = 3.34840000E-002
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HJS_PBE_SOL
HJS screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 4.73330000E-003
a0
- _A1: real = 4.03304000E-002
a1
- _A2: real = -5.74615000E-002
a2
- _A3: real = 4.35395000E-002
a3
- _A4: real = -2.16251000E-002
a4
- _A5: real = 6.37210000E-003
a5
- _B0: real = 8.52056000E+000
b0
- _B1: real = -1.39885000E+001
b1
- _B2: real = 9.28583000E+000
b2
- _B3: real = -3.27287000E+000
b3
- _B4: real = 8.43499000E-001
b4
- _B5: real = -2.35543000E-001
b5
- _B6: real = 8.47074000E-002
b6
- _B7: real = -1.71561000E-002
b7
- _B8: real = 5.05520000E-003
b8
- _OMEGA: real = 1.10000000E-001
omega
GGA_X_HTBS
Haas, Tran, Blaha, and Schwarz
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_ITYH
Short-range recipe for B88 functional - erf
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 2.00000000E-001
screening parameter
GGA_X_ITYH_OPTX
Short-range recipe for OPTX functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
- _OMEGA: real = 2.00000000E-001
omega
GGA_X_ITYH_PBE
Short-range recipe for PBE functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
- _OMEGA: real = 3.30000000E-001
Range-separation parameter
GGA_X_KGG99
Gilbert and Gill 1999 (mixed)
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_KT1
Exchange part of Keal and Tozer version 1
- SCALE: real = 1.00000000E+000
Scales this functional
- _DELTA: real = 1.00000000E-001
delta
- _GAMMA: real = -6.00000000E-003
gamma
GGA_X_LAG
Local Airy Gas
- SCALE: real = 1.00000000E+000
Scales this functional
- _A1: real = 4.11060000E-002
a1 parameter
- _A10: real = 0.00000000E+000
a10 parameter
- _A2: real = 2.62671200E+000
a2 parameter
- _A3: real = 9.20700000E-002
a3 parameter
- _A4: real = 6.57946000E-001
a4 parameter
- _A5: real = 0.00000000E+000
a5 parameter
- _A6: real = 0.00000000E+000
a6 parameter
- _A7: real = 0.00000000E+000
a7 parameter
- _A8: real = 0.00000000E+000
a8 parameter
- _A9: real = 0.00000000E+000
a9 parameter
GGA_X_LAMBDA_CH_N
lambda_CH(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.21500000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_LO_N
lambda_LO(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.27300000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LAMBDA_OC2_N
lambda_OC2(N) version of PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 2.19514973E-001
Asymptotic value of the enhancement function
- _MU: real = 2.00000000E+000
Coefficient of the 2nd order expansion
- _N: real = 1.00000000E+023
Number of electrons
GGA_X_LB
van Leeuwen & Baerends
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LBM
van Leeuwen & Baerends modified
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LG93
Lacks & Gordon 93
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_LSPBE
lsPBE, a PW91-like modification of PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.45165000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LSRPBE
lsRPBE, a PW91-like modification of RPBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 6.80892000E-003
Exponent that should satisfy the PW91 criterion
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion of the full Lspbe functional
GGA_X_LV_RPW86
Berland and Hyldgaard
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MB88
Modified Becke 88 for proton transfer
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.10000000E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.00000000E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_MPBE
Adamo & Barone modification to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_MPW91
mPW91 of Adamo & Barone
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.26000000E-003
a = 6 bt/X2S
- _EXPO: real = 3.72000000E+000
exponent of the power in the numerator
GGA_X_N12
Minnesota N12 exchange functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _CC00: real = 1.00000000E+000
_CC00
- _CC01: real = 5.07880000E-001
_CC01
- _CC02: real = 1.68233000E-001
_CC02
- _CC03: real = 1.28887000E-001
_CC03
- _CC10: real = 8.60211000E-002
_CC10
- _CC11: real = -1.71008000E+001
_CC11
- _CC12: real = 6.50814000E+001
_CC12
- _CC13: real = -7.01726000E+001
_CC13
- _CC20: real = -3.90755000E-001
_CC20
- _CC21: real = 5.13392000E+001
_CC21
- _CC22: real = -1.66220000E+002
_CC22
- _CC23: real = 1.42738000E+002
_CC23
- _CC30: real = 4.03611000E-001
_CC30
- _CC31: real = -3.44631000E+001
_CC31
- _CC32: real = 7.61661000E+001
_CC32
- _CC33: real = -2.41834000E+000
_CC33
GGA_X_NCAP
Nearly correct asymptotic potential
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.45111717E-001
alpha
- _BETA: real = 1.80856967E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 3.04121419E-001
zeta
GGA_X_NCAPR
Nearly correct asymptotic potential revised
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 3.43151038E-001
alpha
- _BETA: real = 1.79829466E-002
beta
- _MU: real = 2.19514973E-001
mu
- _ZETA: real = 5.00000000E-001
zeta
GGA_X_OL2
Exchange form based on Ou-Yang and Levy v.2
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 9.56457403E-002
aa
- _BB: real = 9.56457403E-002
bb
- _CC: real = 4.09883361E+000
cc
GGA_X_OPTB86B_VDW
Becke 86 reoptimized for use with vdW functional of Dion et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.03151949E-003
Small x limit
- _GAMMA: real = 2.03151949E-003
Parameter in the denominator
- _OMEGA: real = 8.00000000E-001
Exponent of denominator
GGA_X_OPTB88_VDW
opt-Becke 88 for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.36865924E-003
beta/X_FACTOR_C is the coefficient of the gradient expansion
- _GAMMA: real = 6.98131701E+000
gamma should be 6 to get the right asymptotics of Ex
GGA_X_OPTPBE_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_OPTX
Handy & Cohen OPTX 01
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
a
- _B: real = 1.53858184E+000
b
- _GAMMA: real = 6.00000000E-003
gamma
GGA_X_PBE
Perdew, Burke & Ernzerhof
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEA
Madsen 07
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBEFE
PBE for formation energies
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 4.37000000E-001
Asymptotic value of the enhancement function
- _MU: real = 3.46000000E-001
Coefficient of the 2nd order expansion
GGA_X_PBEINT
PBE for hybrid interfaces
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.97000000E-001
defines the width of the interpolation
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MUGE: real = 1.23456790E-001
Limiting value for small s
- _MUPBE: real = 2.19514973E-001
Limiting value for large s
GGA_X_PBEK1_VDW
Reparametrized PBE for vdW
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.00000000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBEPOW
PBE power
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBETRANS
Gradient-regulated connection-based correction for the PBE exchange
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_PBE_ERF_GWS
Short ranged PBE exchange (erfc)
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 1.90000000E+001
exponent in short-range b-expansion
- _B_PBE: real = 2.19514973E-001
original b (AKA mu) from PBE
- _KAPPA: real = 8.04000000E-001
kappa from PBE
- _OMEGA: real = 5.00000000E-001
range-separation screening parameter (AKA mu)
GGA_X_PBE_GAUSSIAN
Perdew, Burke & Ernzerhof with parameter values used in Gaussian
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000424E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19510241E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_JSJR
Reparametrized PBE by Pedroza, Silva & Capelle
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.51333934E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOD
Perdew, Burke & Ernzerhof with less precise value for beta
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19516451E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_MOL
Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.75830000E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_R
Revised PBE from Zhang & Yang
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.24500000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_SOL
Perdew, Burke & Ernzerhof SOL
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 1.23456790E-001
Coefficient of the 2nd order expansion
GGA_X_PBE_TCA
PBE revised by Tognetti et al
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 1.22700000E+000
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_PW86
Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.29600000E+000
Coefficient of s^2 term
- _BB: real = 1.40000000E+001
Coefficient of s^4 term
- _CC: real = 2.00000000E-001
Coefficient of s^6 term
GGA_X_PW91
Perdew & Wang 91
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.96450000E-001
a parameter
- _ALPHA: real = 1.00000000E+002
alpha parameter
- _B: real = 7.79560000E+000
b parameter
- _C: real = 2.74300000E-001
c parameter
- _D: real = -1.50800000E-001
d parameter
- _EXPO: real = 4.00000000E+000
exponent
- _F: real = 4.00000000E-003
f parameter
GGA_X_PW91_MOD
PW91, alternate version with more digits
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 1.00000000E+002
parameter of the exponential term
- _BT: real = 4.20000000E-003
a = 6 bt/X2S
- _EXPO: real = 4.00000000E+000
exponent of the power in the numerator
GGA_X_Q1D
Functional for quasi-1D systems
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_Q2D
Chiodo et al
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_REVSSB_D
Revised Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.08213800E+000
A, Constant s limit
- _B: real = 1.77998000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.46582000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.77998000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.28467300E+000
E in D s^2/(1 + E s^4)
- _F: real = 1.00000000E+000
F, prefactor for KT term
- _U: real = -6.18168000E-001
u, reweighting of KT and SSB terms
GGA_X_RGE2
Regularized PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_RPBE
Hammer, Hansen, and Norskov
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 8.04000000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.19514973E-001
Coefficient of the 2nd order expansion
GGA_X_RPW86
Refitted Perdew & Wang 86
- SCALE: real = 1.00000000E+000
Scales this functional
- _AA: real = 1.85100000E+000
Coefficient of s^2 term
- _BB: real = 1.73300000E+001
Coefficient of s^4 term
- _CC: real = 1.63000000E-001
Coefficient of s^6 term
GGA_X_S12G
Swart 2012 GGA exchange
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.03842032E+000
A parameter
- _B: real = 7.18579680E-001
B parameter
- _C: real = 4.03198000E-003
C parameter
- _D: real = 1.04596000E-003
D parameter
- _E: real = 5.94635000E-003
E parameter
GGA_X_SFAT
Short-range recipe for B88 functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SFAT_PBE
Short-range recipe for PBE functional - Yukawa
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 4.40000000E-001
screening parameter
GGA_X_SG4
Semiclassical GGA at fourth order
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA
Second-order generalized gradient approximation
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_SOGGA11
Second-order generalized gradient approximation 2011
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
a0
- _A1: real = -2.95535000E+000
a1
- _A2: real = 1.57974000E+001
a2
- _A3: real = -9.11804000E+001
a3
- _A4: real = 9.62030000E+001
a4
- _A5: real = 1.86830000E-001
a5
- _B0: real = 5.00000000E-001
b0
- _B1: real = 3.50743000E+000
b1
- _B2: real = -1.29523000E+001
b2
- _B3: real = 4.97870000E+001
b3
- _B4: real = -3.32545000E+001
b4
- _B5: real = -1.11396000E+001
b5
- _KAPPA: real = 5.52000000E-001
kappa
- _MU: real = 1.23456790E-001
mu
GGA_X_SSB
Swart, Sola and Bickelhaupt
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07176900E+000
A, Constant s limit
- _B: real = 1.37574000E-001
B in B s^2/(1 + C s^2)
- _C: real = 1.87883000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.37574000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 6.63531500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.95010000E-001
F, prefactor for KT term
- _U: real = -1.20564300E+000
u, reweighting of KT and SSB terms
GGA_X_SSB_D
Swart, Sola and Bickelhaupt dispersion
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.07996600E+000
A, Constant s limit
- _B: real = 1.97465000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.72729000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.97465000E-001
D in D s^2/(1 + E s^4)
- _DELTA: real = 1.00000000E-001
delta, KT parameter
- _E: real = 5.87364500E+000
E in D s^2/(1 + E s^4)
- _F: real = 9.49488000E-001
F, prefactor for KT term
- _U: real = -7.49940000E-001
u, reweighting of KT and SSB terms
GGA_X_SSB_SW
Swart, Sola and Bickelhaupt correction to PBE
- SCALE: real = 1.00000000E+000
Scales this functional
- _A: real = 1.05151000E+000
A, Constant s limit
- _B: real = 1.91458000E-001
B in B s^2/(1 + C s^2)
- _C: real = 2.54433000E-001
C in B s^2/(1 + C s^2)
- _D: real = 1.80708000E-001
D in D s^2/(1 + E s^4)
- _E: real = 4.03667400E+000
E in D s^2/(1 + E s^4)
GGA_X_VMT84_GE
VMT{8,4} with constraint satisfaction with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT84_PBE
VMT{8,4} with constraint satisfaction with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_GE
Vela, Medel, and Trickey with mu = mu_GE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_VMT_PBE
Vela, Medel, and Trickey with mu = mu_PBE
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WC
Wu & Cohen
- SCALE: real = 1.00000000E+000
Scales this functional
GGA_X_WPBEH
short-range part of the PBE (default w=0 gives PBEh)
- SCALE: real = 1.00000000E+000
Scales this functional
- _OMEGA: real = 0.00000000E+000
screening parameter
GGA_X_XPBE
Extended PBE by Xu & Goddard III
- SCALE: real = 1.00000000E+000
Scales this functional
- _KAPPA: real = 9.19540000E-001
Asymptotic value of the enhancement function
- _MU: real = 2.32140000E-001
Coefficient of the 2nd order expansion
GV09
Combination of three different exchange hole models
- CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]
Defines cutoff for lower integration boundary
- GAMMA: real = 1.00000000E+000
Parameter for Becke Roussel hole
- SCALE_X: real = 1.00000000E+000
scales the exchange part of the functional
HCTH
Uses the HCTH class of functionals
- PARAMETER_SET: enum = 120
Usage: PARAMETER_SET 407
Valid values:
93
120
147
407
HLE
Which version of the parameters should be used
HYB_GGA_XC_APBE0
Hybrid based on APBE
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_APF
APF hybrid functional
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B1LYP
B1LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1PW91
B1PW91
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 2.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_B1WC
B1WC
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 1.60000000E-001
Fraction of exact exchange
HYB_GGA_XC_B3LYP
B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP3
B3LYP with VWN functional 3 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP5
B3LYP with VWN functional 5 instead of RPA
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYPS
B3LYP*
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 1.50000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3LYP_MCM1
B3LYP-MCM1
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 1.98600000E-001
Fraction of exact exchange
- _P3: real = 6.70900000E-001
Fraction of non-local exchange correction
- _P4: real = 8.02900000E-001
Fraction of local exchange
- _P5: real = 1.13830000E+000
Fraction of non-local correlation correction
- _P6: real = 9.60400000E-001
Fraction of local correlation
HYB_GGA_XC_B3LYP_MCM2
B3LYP-MCM2
- SCALE: real = 1.00000000E+000
Scales this functional
- _P1: real = 1.00000000E+000
Scale factor for pure exchange
- _P2: real = 2.22800000E-001
Fraction of exact exchange
- _P3: real = 7.29000000E-001
Fraction of non-local exchange correction
- _P4: real = 8.08000000E-001
Fraction of local exchange
- _P5: real = 9.42100000E-001
Fraction of non-local correlation correction
- _P6: real = 9.58900000E-001
Fraction of local correlation
HYB_GGA_XC_B3P86
B3P86
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B3P86_NWCHEM
B3P86, NWChem version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_B3PW91
The original (ACM, B3PW91) hybrid of Becke
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 2.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 7.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B5050LYP
B5050LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _A0: real = 5.00000000E-001
Fraction of exact exchange
- _AC: real = 8.10000000E-001
Fraction of GGA correlation correction
- _AX: real = 4.20000000E-001
Fraction of GGA exchange correction
HYB_GGA_XC_B97
Becke 97
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.45400000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.47100000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -4.59610000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.73700000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.34870000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.48680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.09400000E-001
u^0 coefficient for exchange
- _CX1: real = 5.07300000E-001
u^1 coefficient for exchange
- _CX2: real = 7.48100000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.94300000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1
Becke 97-1
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.55689000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 7.88552000E-001
u^1 coefficient for opposite-spin correlation
- _COS2: real = -5.47869000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 8.20011000E-002
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.71681000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -2.87103000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.89518000E-001
u^0 coefficient for exchange
- _CX1: real = 5.73805000E-001
u^1 coefficient for exchange
- _CX2: real = 6.60975000E-001
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_1P
version of B97 by Cohen and Handy
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.25300000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 2.02700000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.34310000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 2.22800000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 1.36780000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -1.50680000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.77300000E-001
u^0 coefficient for exchange
- _CX1: real = 2.14900000E-001
u^1 coefficient for exchange
- _CX2: real = 1.52040000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 1.50000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_2
Becke 97-2
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 9.99849000E-001
u^0 coefficient for opposite-spin correlation
- _COS1: real = 1.40626000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = -7.44060000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.85808000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -6.91682000E-001
u^1 coefficient for same-spin correlation
- _CSS2: real = 3.94796000E-001
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 8.27642000E-001
u^0 coefficient for exchange
- _CX1: real = 4.78400000E-002
u^1 coefficient for exchange
- _CX2: real = 1.76125000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 2.10000000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_3
Becke 97-3
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.13383000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -2.81196700E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 7.43130200E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = -1.96934200E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = -1.17442300E+001
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 5.62364900E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = -1.32298000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = 6.35919100E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = -7.46400200E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 1.82708200E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 7.33464800E-001
u^0 coefficient for exchange
- _CX1: real = 2.92527000E-001
u^1 coefficient for exchange
- _CX2: real = 3.33878900E+000
u^2 coefficient for exchange
- _CX3: real = -1.05115800E+001
u^3 coefficient for exchange
- _CX4: real = 1.06090700E+001
u^4 coefficient for exchange
- _CXX: real = 2.69288000E-001
coefficient for exact exchange
HYB_GGA_XC_B97_K
Boese-Martin for Kinetics
- SCALE: real = 1.00000000E+000
Scales this functional
- _COS0: real = 1.58613000E+000
u^0 coefficient for opposite-spin correlation
- _COS1: real = -6.20977000E+000
u^1 coefficient for opposite-spin correlation
- _COS2: real = 6.46106000E+000
u^2 coefficient for opposite-spin correlation
- _COS3: real = 0.00000000E+000
u^3 coefficient for opposite-spin correlation
- _COS4: real = 0.00000000E+000
u^4 coefficient for opposite-spin correlation
- _CSS0: real = 1.23550000E-001
u^0 coefficient for same-spin correlation
- _CSS1: real = 2.65399000E+000
u^1 coefficient for same-spin correlation
- _CSS2: real = -3.20694000E+000
u^2 coefficient for same-spin correlation
- _CSS3: real = 0.00000000E+000
u^3 coefficient for same-spin correlation
- _CSS4: real = 0.00000000E+000
u^4 coefficient for same-spin correlation
- _CX0: real = 5.07863000E-001
u^0 coefficient for exchange
- _CX1: real = 1.46873000E+000
u^1 coefficient for exchange
- _CX2: real = -1.51301000E+000
u^2 coefficient for exchange
- _CX3: real = 0.00000000E+000
u^3 coefficient for exchange
- _CX4: real = 0.00000000E+000
u^4 coefficient for exchange
- _CXX: real = 4.20000000E-001
coefficient for exact exchange
HYB_GGA_XC_BHANDH
BHandH i.e. BHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BHANDHLYP
BHandHLYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 5.00000000E-001
Fraction of exact exchange
HYB_GGA_XC_BLYP35
BLYP35
- SCALE: real = 1.00000000E+000
Scales this functional
- _CX: real = 3.50000000E-001
Fraction of exact exchange
HYB_GGA_XC_CAMH_B3LYP
CAM version of B3LYP, tuned for TDDFT
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 5.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.10000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_B3LYP
CAMY version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.40000000E-001
Range separation parameter
HYB_GGA_XC_CAMY_BLYP
CAMY version of BLYP
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CAMY_PBEH
CAMY hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of exact exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_B3LYP
CAM version of B3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.10000000E-001
Fraction of LYP correlation
- _ALPHA: real = 6.50000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -4.60000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.30000000E-001
Range separation parameter
HYB_GGA_XC_CAM_O3LYP
CAM-O3LYP
- SCALE: real = 1.00000000E+000
Scales this functional
- _B: real = 9.26200000E-001
fraction of LDA exchage
- _C: real = 8.13300000E-001
fraction of OPTX gradient correction
- _CLR: real = 8.00000000E-001
fraction of long-range HF exchange
- _CLYP: real = 8.10000000E-001
fraction of LYP correlation
- _CSR: real = 1.16100000E-001
fraction of short-range HF exchange
- _OMEGA: real = 3.30000000E-001
range separation parameter
HYB_GGA_XC_CAM_PBEH
CAM hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
- _ALPHA: real = 2.00000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = 8.00000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 7.00000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_00
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 9.10000000E-001
Fraction of Hartree-Fock exchange
- _BETA: real = -3.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 2.90000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_01
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 8.00000000E-001
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.70000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.10000000E-001
Range separation parameter
HYB_GGA_XC_CAM_QTP_02
CAM-B3LYP retuned using ionization potentials of water
- SCALE: real = 1.00000000E+000
Scales this functional
- _AC: real = 1.00000000E+000
Fraction of LYP correlation
- _ALPHA: real = 1.00000000E+000
Fraction of Hartree-Fock exchange
- _BETA: real = -7.20000000E-001
Fraction of short-range exact exchange
- _OMEGA: real = 3.35000000E-001
Range separation parameter
HYB_GGA_XC_CAP0
Correct Asymptotic Potential hybrid
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_CASE21
CASE21: Constrained And Smoothed semi-Empirical 2021 functional
- SCALE: real = 1.00000000E+000
Scales this functional
- _AX: real = 2.50000000E-001
ax parameter
- _CC0: real = 1.14597000E+000
cc0 parameter
- _CC1: real = 9.98463000E-001
cc1 parameter
- _CC2: real = 8.60252000E-001
cc2 parameter
- _CC3: real = 7.30431000E-001
cc3 parameter
- _CC4: real = 5.97762000E-001
cc4 parameter
- _CC5: real = 4.57063000E-001
cc5 parameter
- _CC6: real = 3.08760000E-001
cc6 parameter
- _CC7: real = 1.55654000E-001
cc7 parameter
- _CC8: real = 7.45555000E-005
cc8 parameter
- _CC9: real = -1.55941600E-001
cc9 parameter
- _CX0: real = 8.89402000E-001
cx0 parameter
- _CX1: real = 9.97849000E-001
cx1 parameter
- _CX2: real = 1.11912000E+000
cx2 parameter
- _CX3: real = 1.24555000E+000
cx3 parameter
- _CX4: real = 1.35175000E+000
cx4 parameter
- _CX5: real = 1.44740000E+000
cx5 parameter
- _CX6: real = 1.54252000E+000
cx6 parameter
- _CX7: real = 1.63761000E+000
cx7 parameter
- _CX8: real = 1.73269000E+000
cx8 parameter
- _CX9: real = 1.82777000E+000
cx9 parameter
- _GAMMAC: real = 1.49869874E+001
gammac parameter
- _GAMMAX: real = 2.73028573E-001
gammax parameter
HYB_GGA_XC_EDF2
EDF2
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HAPBE
Hybrid based in APBE and zvPBEloc
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HFLYP
HF + LYP correlation
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B88
HJS hybrid screened exchange B88 version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_B97X
HJS hybrid screened exchange B97x version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE
HJS hybrid screened exchange PBE version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HJS_PBE_SOL
HJS hybrid screened exchange PBE_SOL version
- SCALE: real = 1.00000000E+000
Scales this functional
HYB_GGA_XC_HPBEINT
hPBEint
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 1.66666667E-001
Mixing parameter
HYB_GGA_XC_HSE03
HSE03
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.06066017E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.88988157E-001
Screening parameter for PBE
HYB_GGA_XC_HSE06
HSE06
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 2.50000000E-001
Mixing parameter
- _OMEGA_HF: real = 1.10000000E-001
Screening parameter for HF
- _OMEGA_PBE: real = 1.10000000E-001
Screening parameter for PBE
HYB_GGA_XC_HSE12
HSE12
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 3.13000000E-001
Mixing parameter
- _OMEGA_HF: real = 9.78977840E-002
Screening parameter for HF
- _OMEGA_PBE: real = 9.78977840E-002
Screening parameter for PBE
HYB_GGA_XC_HSE12S
HSE12 (short-range version)
- SCALE: real = 1.00000000E+000
Scales this functional
- _BETA: real = 4.25000000E-001
Mixing parameter