Libxc available functionals for CPU

Functionals for CPU version

Here's the list of the functional id's to be configured in the Lio test files.

LDA family

• XC_LDA_X - 1 Exchange
• XC_LDA_C_WIGNER - 2 Wigner parametrization
• XC_LDA_C_RPA - 3 Random Phase Approximation
• XC_LDA_C_HL - 4 Hedin & Lundqvist
• XC_LDA_C_GL - 5 Gunnarson & Lundqvist
• XC_LDA_C_XALPHA- 6 Slater Xalpha
• XC_LDA_C_VWN - 7 Vosko, Wilk, & Nusair (5)
• XC_LDA_C_VWN_RPA - 8 Vosko, Wilk, & Nusair (RPA)
• XC_LDA_C_PZ - 9 Perdew & Zunger
• XC_LDA_C_PZ_MOD - 10 Perdew & Zunger (Modified)
• XC_LDA_C_OB_PZ - 11 Ortiz & Ballone (PZ)
• XC_LDA_C_PW - 12 Perdew & Wang
• XC_LDA_C_PW_MOD - 13 Perdew & Wang (Modified)
• XC_LDA_C_OB_PW - 14 Ortiz & Ballone (PW)
• XC_LDA_C_2D_AMGB - 15 Attaccalite et al
• XC_LDA_C_2D_PRM - 16 Pittalis, Rasanen & Marques correlation in 2D
• XC_LDA_C_vBH - 17 von Barth & Hedin
• XC_LDA_C_1D_CSC - 18 Casula, Sorella, and Senatore 1D correlation
• XC_LDA_X_2D - 19 Exchange in 2D
• XC_LDA_XC_TETER93 - 20 Teter 93 parametrization
• XC_LDA_X_1D - 21 Exchange in 1D
• XC_LDA_C_ML1 - 22 Modified LSD (version 1) of Proynov and Salahub
• XC_LDA_C_ML2 - 23 Modified LSD (version 2) of Proynov and Salahub
• XC_LDA_C_GOMBAS - 24 Gombas parametrization
• XC_LDA_C_PW_RPA - 25 Perdew & Wang fit of the RPA
• XC_LDA_C_1D_LOOS - 26 P-F Loos correlation LDA
• XC_LDA_C_RC04 - 27 Ragot-Cortona
• XC_LDA_C_VWN_1 - 28 Vosko, Wilk, & Nusair (1)
• XC_LDA_C_VWN_2 - 29 Vosko, Wilk, & Nusair (2)
• XC_LDA_C_VWN_3 - 30 Vosko, Wilk, & Nusair (3)
• XC_LDA_C_VWN_4 - 31 Vosko, Wilk, & Nusair (4)
• XC_LDA_XC_ZLP - 43 Zhao, Levy & Parr, Eq. (20)
• XC_LDA_K_TF - 50 Thomas-Fermi kinetic energy functional
• XC_LDA_K_LP - 51 Lee and Parr Gaussian ansatz
• XC_LDA_XC_KSDT - 259 Karasiev et al. parametrization
• XC_LDA_C_CHACHIYO - 287 Chachiyo simple 2 parameter correlation
• XC_LDA_C_LP96 - 289 Liu-Parr correlation
• XC_LDA_X_REL - 532 Relativistic exchange
• XC_LDA_XC_1D_EHWLRG_1 - 536 LDA constructed from slab-like systems of 1 electron
• XC_LDA_XC_1D_EHWLRG_2 - 537 LDA constructed from slab-like systems of 2 electrons
• XC_LDA_XC_1D_EHWLRG_3 - 538 LDA constructed from slab-like systems of 3 electrons
• XC_LDA_X_ERF - 546 Attenuated exchange LDA (erf)
• XC_LDA_XC_LP_A - 547 Lee-Parr reparametrization B
• XC_LDA_XC_LP_B - 548 Lee-Parr reparametrization B
• XC_LDA_X_RAE - 549 Rae self-energy corrected exchange
• XC_LDA_K_ZLP - 550 kinetic energy version of ZLP
• XC_LDA_C_MCWEENY - 551 McWeeny 76
• XC_LDA_C_BR78 - 552 Brual & Rothstein 78
• XC_LDA_C_PK09 - 554 Proynov and Kong 2009
• XC_LDA_C_OW_LYP - 573 Wigner with corresponding LYP parameters
• XC_LDA_C_OW - 574 Optimized Wigner
• XC_LDA_XC_GDSMFB - 577 Groth et al. parametrization
• XC_LDA_C_GK72 - 578 Gordon and Kim 1972
• XC_LDA_C_KARASIEV - 579 Karasiev reparameterization of Chachiyo
• XC_LDA_K_LP96 - 580 Liu-Parr kinetic

GGA family

• XC_GGA_X_GAM - 32 GAM functional from Minnesota
• XC_GGA_C_GAM - 33 GAM functional from Minnesota
• XC_GGA_X_HCTH_A - 34 HCTH-A
• XC_GGA_X_EV93 - 35 Engel and Vosko
• XC_GGA_C_BCGP - 39 Burke, Cancio, Gould, and Pittalis
• XC_GGA_X_B86_R - 41 Revised Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
• XC_GGA_X_HJS_B88_V2 - 46 HJS screened exchange corrected B88 version
• XC_GGA_C_Q2D - 47 Chiodo et al
• XC_GGA_X_Q2D - 48 Chiodo et al
• XC_GGA_K_TFVW - 52 Thomas-Fermi plus von Weiszaecker correction
• XC_GGA_K_REVAPBEINT - 53 interpolated version of REVAPBE
• XC_GGA_K_APBEINT - 54 interpolated version of APBE
• XC_GGA_X_AK13 - 56 Armiento & Kuemmel 2013
• XC_GGA_K_MEYER - 57 Meyer, Wang, and Young
• XC_GGA_X_LV_RPW86 - 58 Berland and Hyldgaard
• XC_GGA_X_PBEINT - 60 PBE for hybrid interfaces
• XC_GGA_C_ZPBEINT - 61 spin-dependent gradient correction to PBEint
• XC_GGA_C_ZPBESOL - 63 spin-dependent gradient correction to PBEsol
• XC_GGA_XC_OPBE_D - 65 oPBE_D functional of Goerigk and Grimme
• XC_GGA_XC_OPWLYP_D - 66 oPWLYP-D functional of Goerigk and Grimme
• XC_GGA_XC_OBLYP_D - 67 oBLYP-D functional of Goerigk and Grimme
• XC_GGA_X_VMT84_GE - 68 VMT{8,4} with constraint satisfaction with mu = mu_GE
• XC_GGA_X_VMT84_PBE - 69 VMT{8,4} with constraint satisfaction with mu = mu_PBE
• XC_GGA_X_VMT_GE - 70 Vela, Medel, and Trickey with mu = mu_GE
• XC_GGA_X_VMT_PBE - 71 Vela, Medel, and Trickey with mu = mu_PBE
• XC_GGA_C_N12_SX - 79 N12-SX functional from Minnesota
• XC_GGA_C_N12 - 80 N12 functional from Minnesota
• XC_GGA_X_N12 - 82 N12 functional from Minnesota
• XC_GGA_C_REGTPSS - 83 Regularized TPSS correlation (ex-VPBE)
• XC_GGA_C_OP_XALPHA - 84 one-parameter progressive functional (XALPHA version)
• XC_GGA_C_OP_G96 - 85 one-parameter progressive functional (G96 version)
• XC_GGA_C_OP_PBE - 86 one-parameter progressive functional (PBE version)
• XC_GGA_C_OP_B88 - 87 one-parameter progressive functional (B88 version)
• XC_GGA_C_FT97 - 88 Filatov & Thiel correlation
• XC_GGA_X_SSB_SW - 90 Swart, Sola and Bickelhaupt correction to PBE
• XC_GGA_X_SSB - 91 Swart, Sola and Bickelhaupt
• XC_GGA_X_SSB_D - 92 Swart, Sola and Bickelhaupt dispersion
• XC_GGA_XC_HCTH_407P - 93 HCTH/407+
• XC_GGA_XC_HCTH_P76 - 94 HCTH p=7/6
• XC_GGA_XC_HCTH_P14 - 95 HCTH p=1/4
• XC_GGA_XC_B97_GGA1 - 96 Becke 97 GGA-1
• XC_GGA_C_HCTH_A - 97 HCTH-A
• XC_GGA_X_BPCCAC - 98 BPCCAC (GRAC for the energy)
• XC_GGA_C_REVTCA - 99 Tognetti, Cortona, Adamo (revised)
• XC_GGA_C_TCA - 100 Tognetti, Cortona, Adamo
• XC_GGA_X_B86 - 103 Becke 86 Xalpha,beta,gamma
• XC_GGA_X_HERMAN - 104 Herman et al original GGA
• XC_GGA_X_B86_MGC - 105 Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
• XC_GGA_X_B88 - 106 Becke 88
• XC_GGA_X_G96 - 107 Gill 96
• XC_GGA_X_PW86 - 108 Perdew & Wang 86
• XC_GGA_X_PW91 - 109 Perdew & Wang 91
• XC_GGA_X_OPTX - 110 Handy & Cohen OPTX 01
• XC_GGA_X_DK87_R1 - 111 dePristo & Kress 87 (version R1)
• XC_GGA_X_DK87_R2 - 112 dePristo & Kress 87 (version R2)
• XC_GGA_X_LG93 - 113 Lacks & Gordon 93
• XC_GGA_X_FT97_A - 114 Filatov & Thiel 97 (version A)
• XC_GGA_X_FT97_B - 115 Filatov & Thiel 97 (version B)
• XC_GGA_X_RPBE - 117 Hammer, Hansen & Norskov (PBE-like)
• XC_GGA_X_WC - 118 Wu & Cohen
• XC_GGA_X_MPW91 - 119 Modified form of PW91 by Adamo & Barone
• XC_GGA_X_AM05 - 120 Armiento & Mattsson 05 exchange
• XC_GGA_X_PBEA - 121 Madsen (PBE-like)
• XC_GGA_X_MPBE - 122 Adamo & Barone modification to PBE
• XC_GGA_X_2D_B86_MGC - 124 Becke 86 MGC for 2D systems
• XC_GGA_X_BAYESIAN - 125 Bayesian best fit for the enhancement factor
• XC_GGA_X_2D_B88 - 127 Becke 88 in 2D
• XC_GGA_X_2D_B86 - 128 Becke 86 Xalpha,beta,gamma
• XC_GGA_X_2D_PBE - 129 Perdew, Burke & Ernzerhof exchange in 2D
• XC_GGA_C_LYP - 131 Lee, Yang & Parr
• XC_GGA_C_P86 - 132 Perdew 86
• XC_GGA_C_PW91 - 134 Perdew & Wang 91
• XC_GGA_C_AM05 - 135 Armiento & Mattsson 05 correlation
• XC_GGA_C_LM - 137 Langreth and Mehl correlation
• XC_GGA_X_OPTB88_VDW - 139 Becke 88 reoptimized to be used with vdW functional of Dion et al
• XC_GGA_X_OPTPBE_VDW - 141 PBE reparametrization for vdW
• XC_GGA_X_RGE2 - 142 Regularized PBE
• XC_GGA_X_RPW86 - 144 refitted Perdew & Wang 86
• XC_GGA_X_KT1 - 145 Exchange part of Keal and Tozer version 1
• XC_GGA_XC_KT2 - 146 Keal and Tozer version 2
• XC_GGA_C_WL - 147 Wilson & Levy
• XC_GGA_C_WI - 148 Wilson & Ivanov
• XC_GGA_X_MB88 - 149 Modified Becke 88 for proton transfer
• XC_GGA_X_SOGGA - 150 Second-order generalized gradient approximation
• XC_GGA_X_SOGGA11 - 151 Second-order generalized gradient approximation 2011
• XC_GGA_C_SOGGA11 - 152 Second-order generalized gradient approximation 2011
• XC_GGA_C_WI0 - 153 Wilson & Ivanov initial version
• XC_GGA_XC_TH1 - 154 Tozer and Handy v. 1
• XC_GGA_XC_TH2 - 155 Tozer and Handy v. 2
• XC_GGA_XC_TH3 - 156 Tozer and Handy v. 3
• XC_GGA_XC_TH4 - 157 Tozer and Handy v. 4
• XC_GGA_X_C09X - 158 C09x to be used with the VdW of Rutgers-Chalmers
• XC_GGA_C_SOGGA11_X - 159 To be used with HYB_GGA_X_SOGGA11_X
• XC_GGA_X_LB - 160 van Leeuwen & Baerends
• XC_GGA_XC_HCTH_93 - 161 HCTH functional fitted to 93 molecules
• XC_GGA_XC_HCTH_120 - 162 HCTH functional fitted to 120 molecules
• XC_GGA_XC_HCTH_147 - 163 HCTH functional fitted to 147 molecules
• XC_GGA_XC_HCTH_407 - 164 HCTH functional fitted to 407 molecules
• XC_GGA_XC_EDF1 - 165 Empirical functionals from Adamson, Gill, and Pople
• XC_GGA_XC_XLYP - 166 XLYP functional
• XC_GGA_XC_KT1 - 167 Keal and Tozer version 1
• XC_GGA_XC_B97_D - 170 Grimme functional to be used with C6 vdW term
• XC_GGA_XC_PBE1W - 173 Functionals fitted for water
• XC_GGA_XC_MPWLYP1W - 174 Functionals fitted for water
• XC_GGA_XC_PBELYP1W - 175 Functionals fitted for water
• XC_GGA_X_LBM - 182 van Leeuwen & Baerends modified
• XC_GGA_X_OL2 - 183 Exchange form based on Ou-Yang and Levy v.2
• XC_GGA_X_HTBS - 191 Haas, Tran, Blaha, and Schwarz
• XC_GGA_X_AIRY - 192 Constantin et al based on the Airy gas
• XC_GGA_X_LAG - 193 Local Airy Gas
• XC_GGA_XC_MOHLYP - 194 Functional for organometallic chemistry
• XC_GGA_XC_MOHLYP2 - 195 Functional for barrier heights
• XC_GGA_XC_TH_FL - 196 Tozer and Handy v. FL
• XC_GGA_XC_TH_FC - 197 Tozer and Handy v. FC
• XC_GGA_XC_TH_FCFO - 198 Tozer and Handy v. FCFO
• XC_GGA_XC_TH_FCO - 199 Tozer and Handy v. FCO
• XC_GGA_C_OPTC - 200 Optimized correlation functional of Cohen and Handy
• XC_GGA_C_PBELOC - 246 Semilocal dynamical correlation
• XC_GGA_XC_VV10 - 255 Vydrov and Van Voorhis
• XC_GGA_C_OP_PW91 - 262 one-parameter progressive functional (PW91 version)
• XC_GGA_X_CAP - 270 Correct Asymptotic Potential
• XC_GGA_X_EB88 - 271 Non-empirical (excogitated) B88 functional of Becke and Elliott
• XC_GGA_K_ABSP3 - 277 gamma-TFvW form by Acharya et al [g = 1 - 1.513/N^0.35]
• XC_GGA_K_ABSP4 - 278 gamma-TFvW form by Acharya et al [g = l = 1/(1 + 1.332/N^(1/3))]
• XC_GGA_C_BMK - 280 Boese-Martin for kinetics
• XC_GGA_C_TAU_HCTH - 281 correlation part of tau-hcth
• XC_GGA_C_HYB_TAU_HCTH - 283 correlation part of hyb_tau-hcth
• XC_GGA_X_BEEFVDW - 285 BEEF-vdW exchange
• XC_GGA_XC_BEEFVDW - 286 BEEF-vdW exchange-correlation
• XC_GGA_X_PBETRANS - 291 Gradient-based interpolation between PBE and revPBE
• XC_GGA_K_VW - 500 von Weiszaecker functional
• XC_GGA_K_GE2 - 501 Second-order gradient expansion (l = 1/9)
• XC_GGA_K_GOLDEN - 502 TF-lambda-vW form by Golden (l = 13/45)
• XC_GGA_K_YT65 - 503 TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
• XC_GGA_K_BALTIN - 504 TF-lambda-vW form by Baltin (l = 5/9)
• XC_GGA_K_LIEB - 505 TF-lambda-vW form by Lieb (l = 0.185909191)
• XC_GGA_K_ABSP1 - 506 gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
• XC_GGA_K_ABSP2 - 507 gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
• XC_GGA_K_GR - 508 gamma-TFvW form by Gazquez and Robles
• XC_GGA_K_LUDENA - 509 gamma-TFvW form by Ludena
• XC_GGA_K_GP85 - 510 gamma-TFvW form by Ghosh and Parr
• XC_GGA_K_PEARSON - 511 Pearson
• XC_GGA_K_OL1 - 512 Ou-Yang and Levy v.1
• XC_GGA_K_OL2 - 513 Ou-Yang and Levy v.2
• XC_GGA_K_FR_B88 - 514 Fuentealba & Reyes (B88 version)
• XC_GGA_K_FR_PW86 - 515 Fuentealba & Reyes (PW86 version)
• XC_GGA_K_DK - 516 DePristo and Kress
• XC_GGA_K_PERDEW - 517 Perdew
• XC_GGA_K_VSK - 518 Vitos, Skriver, and Kollar
• XC_GGA_K_VJKS - 519 Vitos, Johansson, Kollar, and Skriver
• XC_GGA_K_ERNZERHOF - 520 Ernzerhof
• XC_GGA_K_LC94 - 521 Lembarki & Chermette
• XC_GGA_K_LLP - 522 Lee, Lee & Parr
• XC_GGA_K_THAKKAR - 523 Thakkar 1992
• XC_GGA_X_WPBEH - 524 short-range version of the PBE
• XC_GGA_X_HJS_PBE - 525 HJS screened exchange PBE version
• XC_GGA_X_HJS_PBE_SOL - 526 HJS screened exchange PBE_SOL version
• XC_GGA_X_HJS_B88 - 527 HJS screened exchange B88 version
• XC_GGA_X_HJS_B97X - 528 HJS screened exchange B97x version
• XC_GGA_X_ITYH - 529 short-range recipe for exchange GGA functionals
• XC_GGA_X_SFAT - 530 short-range recipe for exchange GGA functionals
• XC_GGA_X_SG4 - 533 Semiclassical GGA at fourth order
• XC_GGA_C_SG4 - 534 Semiclassical GGA at fourth order
• XC_GGA_X_GG99 - 535 Gilbert and Gill 1999
• XC_GGA_X_PBEpow - 539 PBE power
• XC_GGA_X_KGG99 - 544 Gilbert and Gill 1999 (mixed)
• XC_GGA_XC_HLE16 - 545 high local exchange 2016
• XC_GGA_C_SCAN_E0 - 553 GGA component of SCAN
• XC_GGA_C_GAPC - 555 GapC
• XC_GGA_C_GAPLOC - 556 Gaploc
• XC_GGA_C_ZVPBEINT - 557 another spin-dependent correction to PBEint
• XC_GGA_C_ZVPBESOL - 558 another spin-dependent correction to PBEsol
• XC_GGA_C_TM_LYP - 559 Takkar and McCarthy reparametrization
• XC_GGA_C_W94 - 561 Wilson 94 (Eq. 25)
• XC_GGA_C_CS1 - 565 A dynamical correlation functional
• XC_GGA_X_B88M - 570 Becke 88 reoptimized to be used with mgga_c_tau1
• XC_GGA_X_BCGP - 38 Burke, Cancio, Gould, and Pittalis
• XC_GGA_X_LAMBDA_OC2_N - 40 lambda_OC2(N) version of PBE
• XC_GGA_X_LAMBDA_CH_N - 44 lambda_CH(N) version of PBE
• XC_GGA_X_LAMBDA_LO_N - 45 lambda_LO(N) version of PBE
• XC_GGA_X_PBE_MOL - 49 Del Campo, Gazquez, Trickey and Vela (PBE-like)
• XC_GGA_K_REVAPBE - 55 revised APBE
• XC_GGA_X_PBE_TCA - 59 PBE revised by Tognetti et al
• XC_GGA_C_PBEINT - 62 PBE for hybrid interfaces
• XC_GGA_C_SPBE - 89 PBE correlation to be used with the SSB exchange
• XC_GGA_X_PBE - 101 Perdew, Burke & Ernzerhof exchange
• XC_GGA_X_PBE_R - 102 Perdew, Burke & Ernzerhof exchange (revised)
• XC_GGA_X_PBE_SOL - 116 Perdew, Burke & Ernzerhof exchange (solids)
• XC_GGA_X_XPBE - 123 xPBE reparametrization by Xu & Goddard
• XC_GGA_X_PBE_JSJR - 126 JSJR reparametrization by Pedroza, Silva & Capelle
• XC_GGA_C_PBE - 130 Perdew, Burke & Ernzerhof correlation
• XC_GGA_C_PBE_SOL - 133 Perdew, Burke & Ernzerhof correlation SOL
• XC_GGA_C_XPBE - 136 xPBE reparametrization by Xu & Goddard
• XC_GGA_C_PBE_JRGX - 138 JRGX reparametrization by Pedroza, Silva & Capelle
• XC_GGA_X_PBEK1_VDW - 140 PBE reparametrization for vdW
• XC_GGA_C_RGE2 - 143 Regularized PBE
• XC_GGA_X_APBE - 184 mu fixed from the semiclassical neutral atom
• XC_GGA_K_APBE - 185 mu fixed from the semiclassical neutral atom
• XC_GGA_C_APBE - 186 mu fixed from the semiclassical neutral atom
• XC_GGA_K_TW1 - 187 Tran and Wesolowski set 1 (Table II)
• XC_GGA_K_TW2 - 188 Tran and Wesolowski set 2 (Table II)
• XC_GGA_K_TW3 - 189 Tran and Wesolowski set 3 (Table II)
• XC_GGA_K_TW4 - 190 Tran and Wesolowski set 4 (Table II)
• XC_GGA_C_PBEFE - 258 PBE for formation energies
• XC_GGA_X_PBEFE - 265 PBE for formation energies
• XC_GGA_C_PBE_MOL - 272 Del Campo, Gazquez, Trickey and Vela (PBE-like)
• XC_GGA_C_TM_PBE - 560 Thakkar and McCarthy reparametrization

HYB GGA family

• XC_HYB_GGA_X_N12_SX - 81 N12-SX functional from Minnesota
• XC_HYB_GGA_XC_B97_1p - 266 version of B97 by Cohen and Handy
• XC_HYB_GGA_XC_PBE_MOL0 - 273 PBEmol0
• XC_HYB_GGA_XC_PBE_SOL0 - 274 PBEsol0
• XC_HYB_GGA_XC_PBEB0 - 275 PBEbeta0
• XC_HYB_GGA_XC_PBE_MOLB0 - 276 PBEmolbeta0
• XC_HYB_GGA_XC_PBE50 - 290 PBE0 with 50% exx
• XC_HYB_GGA_XC_B3PW91 - 401 The original (ACM) hybrid of Becke
• XC_HYB_GGA_XC_B3LYP - 402 The (in)famous B3LYP
• XC_HYB_GGA_XC_B3P86 - 403 Perdew 86 hybrid similar to B3PW91
• XC_HYB_GGA_XC_O3LYP - 404 hybrid using the optx functional
• XC_HYB_GGA_XC_MPW1K - 405 mixture of mPW91 and PW91 optimized for kinetics
• XC_HYB_GGA_XC_PBEH - 406 aka PBE0 or PBE1PBE
• XC_HYB_GGA_XC_B97 - 407 Becke 97
• XC_HYB_GGA_XC_B97_1 - 408 Becke 97-1
• XC_HYB_GGA_XC_B97_2 - 410 Becke 97-2
• XC_HYB_GGA_XC_X3LYP - 411 hybrid by Xu and Goddard
• XC_HYB_GGA_XC_B1WC - 412 Becke 1-parameter mixture of WC and PBE
• XC_HYB_GGA_XC_B97_K - 413 Boese-Martin for Kinetics
• XC_HYB_GGA_XC_B97_3 - 414 Becke 97-3
• XC_HYB_GGA_XC_MPW3PW - 415 mixture with the mPW functional
• XC_HYB_GGA_XC_B1LYP - 416 Becke 1-parameter mixture of B88 and LYP
• XC_HYB_GGA_XC_B1PW91 - 417 Becke 1-parameter mixture of B88 and PW91
• XC_HYB_GGA_XC_MPW1PW - 418 Becke 1-parameter mixture of mPW91 and PW91
• XC_HYB_GGA_XC_MPW3LYP - 419 mixture of mPW and LYP
• XC_HYB_GGA_XC_SB98_1a - 420 Schmider-Becke 98 parameterization 1a
• XC_HYB_GGA_XC_SB98_1b - 421 Schmider-Becke 98 parameterization 1b
• XC_HYB_GGA_XC_SB98_1c - 422 Schmider-Becke 98 parameterization 1c
• XC_HYB_GGA_XC_SB98_2a - 423 Schmider-Becke 98 parameterization 2a
• XC_HYB_GGA_XC_SB98_2b - 424 Schmider-Becke 98 parameterization 2b
• XC_HYB_GGA_XC_SB98_2c - 425 Schmider-Becke 98 parameterization 2c
• XC_HYB_GGA_X_SOGGA11_X - 426 Hybrid based on SOGGA11 form
• XC_HYB_GGA_XC_HSE03 - 427 the 2003 version of the screened hybrid HSE
• XC_HYB_GGA_XC_HSE06 - 428 the 2006 version of the screened hybrid HSE
• XC_HYB_GGA_XC_HJS_PBE - 429 HJS hybrid screened exchange PBE version
• XC_HYB_GGA_XC_HJS_PBE_SOL - 430 HJS hybrid screened exchange PBE_SOL version
• XC_HYB_GGA_XC_HJS_B88 - 431 HJS hybrid screened exchange B88 version
• XC_HYB_GGA_XC_HJS_B97X - 432 HJS hybrid screened exchange B97x version
• XC_HYB_GGA_XC_CAM_B3LYP - 433 CAM version of B3LYP
• XC_HYB_GGA_XC_TUNED_CAM_B3LYP - 434 CAM version of B3LYP tuned for excitations
• XC_HYB_GGA_XC_BHANDH - 435 Becke half-and-half
• XC_HYB_GGA_XC_BHANDHLYP - 436 Becke half-and-half with B88 exchange
• XC_HYB_GGA_XC_MB3LYP_RC04 - 437 B3LYP with RC04 LDA
• XC_HYB_GGA_XC_MPWLYP1M - 453 MPW with 1 par. for metals/LYP
• XC_HYB_GGA_XC_REVB3LYP - 454 Revised B3LYP
• XC_HYB_GGA_XC_CAMY_BLYP - 455 BLYP with yukawa screening
• XC_HYB_GGA_XC_PBE0_13 - 456 PBE0-1/3
• XC_HYB_GGA_XC_B3LYPs - 459 B3LYP* functional
• XC_HYB_GGA_XC_WB97 - 463 Chai and Head-Gordon
• XC_HYB_GGA_XC_WB97X - 464 Chai and Head-Gordon
• XC_HYB_GGA_XC_LRC_WPBEH - 465 Long-range corrected functional by Rorhdanz et al
• XC_HYB_GGA_XC_WB97X_V - 466 Mardirossian and Head-Gordon
• XC_HYB_GGA_XC_LCY_PBE - 467 PBE with yukawa screening
• XC_HYB_GGA_XC_LCY_BLYP - 468 BLYP with yukawa screening
• XC_HYB_GGA_XC_LC_VV10 - 469 Vydrov and Van Voorhis
• XC_HYB_GGA_XC_CAMY_B3LYP - 470 B3LYP with Yukawa screening
• XC_HYB_GGA_XC_WB97X_D - 471 Chai and Head-Gordon
• XC_HYB_GGA_XC_HPBEINT - 472 hPBEint
• XC_HYB_GGA_XC_LRC_WPBE - 473 Long-range corrected functional by Rorhdanz et al
• XC_HYB_GGA_XC_B3LYP5 - 475 B3LYP with VWN functional 5 instead of RPA
• XC_HYB_GGA_XC_EDF2 - 476 Empirical functional from Lin, George and Gill
• XC_HYB_GGA_XC_CAP0 - 477 Correct Asymptotic Potential hybrid
• XC_HYB_GGA_XC_LC_WPBE - 478 Long-range corrected functional by Vydrov and Scuseria
• XC_HYB_GGA_XC_HSE12 - 479 HSE12 by Moussa, Schultz and Chelikowsky
• XC_HYB_GGA_XC_HSE12S - 480 Short-range HSE12 by Moussa, Schultz, and Chelikowsky
• XC_HYB_GGA_XC_HSE_SOL - 481 HSEsol functional by Schimka, Harl, and Kresse
• XC_HYB_GGA_XC_CAM_QTP_01 - 482 CAM-QTP(01): CAM-B3LYP retuned using ionization potentials of water
• XC_HYB_GGA_XC_MPW1LYP - 483 Becke 1-parameter mixture of mPW91 and LYP
• XC_HYB_GGA_XC_MPW1PBE - 484 Becke 1-parameter mixture of mPW91 and PBE
• XC_HYB_GGA_XC_KMLYP - 485 Kang-Musgrave hybrid
• XC_HYB_GGA_XC_B5050LYP - 572 Like B3LYP but more exact exchange

MGGAfamily

• XC_MGGA_C_DLDF - 37 Dispersionless Density Functional
• XC_MGGA_XC_ZLP - 42 Zhao, Levy & Parr, Eq. (21)
• XC_MGGA_XC_OTPSS_D - 64 oTPSS_D functional of Goerigk and Grimme
• XC_MGGA_C_CS - 72 Colle and Salvetti
• XC_MGGA_C_MN12_SX - 73 MN12-SX correlation functional from Minnesota
• XC_MGGA_C_MN12_L - 74 MN12-L correlation functional from Minnesota
• XC_MGGA_C_M11_L - 75 M11-L correlation functional from Minnesota
• XC_MGGA_C_M11 - 76 M11 correlation functional from Minnesota
• XC_MGGA_C_M08_SO - 77 M08-SO correlation functional from Minnesota
• XC_MGGA_C_M08_HX - 78 M08-HX correlation functional from Minnesota
• XC_MGGA_X_LTA - 201 Local tau approximation of Ernzerhof & Scuseria
• XC_MGGA_X_TPSS - 202 Tao, Perdew, Staroverov & Scuseria exchange
• XC_MGGA_X_M06_L - 203 M06-L exchange functional from Minnesota
• XC_MGGA_X_GVT4 - 204 GVT4 from Van Voorhis and Scuseria
• XC_MGGA_X_TAU_HCTH - 205 tau-HCTH from Boese and Handy
• XC_MGGA_X_BR89 - 206 Becke-Roussel 89
• XC_MGGA_X_BJ06 - 207 Becke & Johnson correction to Becke-Roussel 89
• XC_MGGA_X_TB09 - 208 Tran & Blaha correction to Becke & Johnson
• XC_MGGA_X_RPP09 - 209 Rasanen, Pittalis, and Proetto correction to Becke & Johnson
• XC_MGGA_X_2D_PRHG07 - 210 Pittalis, Rasanen, Helbig, Gross Exchange Functional
• XC_MGGA_X_2D_PRHG07_PRP10 - 211 PRGH07 with PRP10 correction
• XC_MGGA_X_REVTPSS - 212 revised Tao, Perdew, Staroverov & Scuseria exchange
• XC_MGGA_X_PKZB - 213 Perdew, Kurth, Zupan, and Blaha
• XC_MGGA_X_MS0 - 221 MS exchange of Sun, Xiao, and Ruzsinszky
• XC_MGGA_X_MS1 - 222 MS1 exchange of Sun, et al
• XC_MGGA_X_MS2 - 223 MS2 exchange of Sun, et al
• XC_MGGA_X_M11_L - 226 M11-L exchange functional from Minnesota
• XC_MGGA_X_MN12_L - 227 MN12-L exchange functional from Minnesota
• XC_MGGA_XC_CC06 - 229 Cancio and Chou 2006
• XC_MGGA_X_MK00 - 230 Exchange for accurate virtual orbital energies
• XC_MGGA_C_TPSS - 231 Tao, Perdew, Staroverov & Scuseria correlation
• XC_MGGA_C_VSXC - 232 VSxc from Van Voorhis and Scuseria (correlation part)
• XC_MGGA_C_M06_L - 233 M06-L correlation functional from Minnesota
• XC_MGGA_C_M06_HF - 234 M06-HF correlation functional from Minnesota
• XC_MGGA_C_M06 - 235 M06 correlation functional from Minnesota
• XC_MGGA_C_M06_2X - 236 M06-2X correlation functional from Minnesota
• XC_MGGA_C_M05 - 237 M05 correlation functional from Minnesota
• XC_MGGA_C_M05_2X - 238 M05-2X correlation functional from Minnesota
• XC_MGGA_C_PKZB - 239 Perdew, Kurth, Zupan, and Blaha
• XC_MGGA_C_BC95 - 240 Becke correlation 95
• XC_MGGA_C_REVTPSS - 241 revised TPSS correlation
• XC_MGGA_XC_TPSSLYP1W - 242 Functionals fitted for water
• XC_MGGA_X_MK00B - 243 Exchange for accurate virtual orbital energies (v. B)
• XC_MGGA_X_BLOC - 244 functional with balanced localization
• XC_MGGA_X_MODTPSS - 245 Modified Tao, Perdew, Staroverov & Scuseria exchange
• XC_MGGA_C_TPSSLOC - 247 Semilocal dynamical correlation
• XC_MGGA_X_MBEEF - 249 mBEEF exchange
• XC_MGGA_X_MBEEFVDW - 250 mBEEF-vdW exchange
• XC_MGGA_XC_B97M_V - 254 Mardirossian and Head-Gordon
• XC_MGGA_X_MVS - 257 MVS exchange of Sun, Perdew, and Ruzsinszky
• XC_MGGA_X_MN15_L - 260 MN15-L exhange functional from Minnesota
• XC_MGGA_C_MN15_L - 261 MN15-L correlation functional from Minnesota
• XC_MGGA_X_SCAN - 263 SCAN exchange of Sun, Ruzsinszky, and Perdew
• XC_MGGA_C_SCAN - 267 SCAN correlation
• XC_MGGA_C_MN15 - 269 MN15 correlation functional from Minnesota
• XC_MGGA_X_B00 - 284 Becke 2000
• XC_MGGA_XC_HLE17 - 288 high local exchange 2017
• XC_MGGA_C_SCAN_RVV10 - 292 SCAN correlation + rVV10 correlation
• XC_MGGA_X_REVM06_L - 293 revised M06-L exchange functional from Minnesota
• XC_MGGA_C_REVM06_L - 294 Revised M06-L correlation functional from Minnesota
• XC_MGGA_X_TM - 540 Tao and Mo 2016
• XC_MGGA_X_VT84 - 541 meta-GGA version of VT{8,4} GGA
• XC_MGGA_X_SA_TPSS - 542 TPSS with correct surface asymptotics
• XC_MGGA_K_PC07 - 543 Perdew and Constantin 2007
• XC_MGGA_C_KCIS - 562 Krieger, Chen, Iafrate, and Savin
• XC_MGGA_XC_LP90 - 564 Lee & Parr, Eq. (56)
• XC_MGGA_C_B88 - 571 Meta-GGA correlation by Becke
• XC_MGGA_X_GX - 575 GX functional of Loos
• XC_MGGA_X_PBE_GX - 576 PBE-GX functional of Loos

HYB MGGA family

• XC_HYB_MGGA_X_DLDF - 36 Dispersionless Density Functional
• XC_HYB_MGGA_X_MS2H - 224 MS2 hybrid exchange of Sun, et al
• XC_HYB_MGGA_X_MN12_SX - 248 MN12-SX hybrid exchange functional from Minnesota
• XC_HYB_MGGA_X_SCAN0 - 264 SCAN hybrid exchange
• XC_HYB_MGGA_X_MN15 - 268 MN15 hybrid exchange functional from Minnesota
• XC_HYB_MGGA_X_BMK - 279 Boese-Martin for kinetics
• XC_HYB_MGGA_X_TAU_HCTH - 282 Hybrid version of tau-HCTH
• XC_HYB_MGGA_X_M08_HX - 295 M08-HX exchange functional from Minnesota
• XC_HYB_MGGA_X_M08_SO - 296 M08-SO exchange functional from Minnesota
• XC_HYB_MGGA_X_M11 - 297 M11 hybrid exchange functional from Minnesota
• XC_HYB_MGGA_X_M05 - 438 M05 hybrid exchange functional from Minnesota
• XC_HYB_MGGA_X_M05_2X - 439 M05-2X hybrid exchange functional from Minnesota
• XC_HYB_MGGA_XC_B88B95 - 440 Mixture of B88 with BC95 (B1B95)
• XC_HYB_MGGA_XC_B86B95 - 441 Mixture of B86 with BC95
• XC_HYB_MGGA_XC_PW86B95 - 442 Mixture of PW86 with BC95
• XC_HYB_MGGA_XC_BB1K - 443 Mixture of B88 with BC95 from Zhao and Truhlar
• XC_HYB_MGGA_X_M06_HF - 444 M06-HF hybrid exchange functional from Minnesota
• XC_HYB_MGGA_XC_MPW1B95 - 445 Mixture of mPW91 with BC95 from Zhao and Truhlar
• XC_HYB_MGGA_XC_MPWB1K - 446 Mixture of mPW91 with BC95 for kinetics
• XC_HYB_MGGA_XC_X1B95 - 447 Mixture of X with BC95
• XC_HYB_MGGA_XC_XB1K - 448 Mixture of X with BC95 for kinetics
• XC_HYB_MGGA_X_M06 - 449 M06 hybrid exchange functional from Minnesota
• XC_HYB_MGGA_X_M06_2X - 450 M06-2X hybrid exchange functional from Minnesota
• XC_HYB_MGGA_XC_PW6B95 - 451 Mixture of PW91 with BC95 from Zhao and Truhlar
• XC_HYB_MGGA_XC_PWB6K - 452 Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
• XC_HYB_MGGA_XC_TPSSH - 457 TPSS hybrid
• XC_HYB_MGGA_XC_REVTPSSH - 458 revTPSS hybrid
• XC_HYB_MGGA_X_MVSH - 474 MVSh hybrid
• XC_HYB_MGGA_XC_WB97M_V - 531 Mardirossian and Head-Gordon
• XC_HYB_MGGA_XC_B0KCIS - 563 Hybrid based on KCIS
• XC_HYB_MGGA_XC_MPW1KCIS - 566 Modified Perdew-Wang + KCIS hybrid
• XC_HYB_MGGA_XC_MPWKCIS1K - 567 Modified Perdew-Wang + KCIS hybrid with more exact exchange
• XC_HYB_MGGA_XC_PBE1KCIS - 568 Perdew-Burke-Ernzerhof + KCIS hybrid
• XC_HYB_MGGA_XC_TPSS1KCIS - 569 TPSS hybrid with KCIS correlation