Dear Turbomole Users
Turbomole 7.5 has been linked against an (development) version of LibXC 5.0.0. Since this version 2nd derivatives have been added for many functionals, allowing TD-DFT or vibrational frequency calculations with nearly all functionals included in the LibXC library. Furthermore for many functionals 3rd derivatives have been included for excited state optimizations or hyperpolarizabilites etc. using egrad and escf.
Other changes and advances (list probably not complete)
- Nearly all modules have been interfaced to the LibXC library.
- For some range-separated functionals "_own" versions (cam-b3lyp_own; wpbe_own etc) have been implemented to allow for IP-tuning by changing the range-separation paramter (and in some cases also alpha and beta).
- The VV10 correction has been added to the Interface, allowing the use of popular functionals as wB97M-V.
- The dispersion correction of wB97X-D has been added to allow for energy, gradients, and frequencies of this functional.
We placed a few shortcuts for popular functions from the LibXC, however if you favorite functional is not among the shortcuts you may simply it via its number code. Usage (see manual for more detailed description):
# functional consists of a single exchange-correlation functional
$dft
functional libxc 123
# functional consists of an exchange and a separate correlation functional
$dft
functional libxc 123
functional libxc add 1 124
# note that generally the exchange functional must be used as first/primary functional if it includes information concerning the Hartree-Fock (exact) exchange. Furthermore separate exchange and correlation functionals must belong to the same family (e.g. GGA). The only exception from this rule at the moment is the case of a metaGGA as the primary exchange functional, which then can also be paired with a GGA or LDA functional. Note that we will lift this limitation in the next version, though there is probably a very small number of cases were this might be relevant.
Simply replace 123 by the corresponding number from the following list:
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_SOFT = 21 ! Exchange in 1D for a soft-Coulomb interaction
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_C_CHACHIYO_MOD = 307 ! Chachiyo simple 2 parameter correlation with modified scaling
XC_LDA_C_KARASIEV_MOD = 308 ! Karasiev reparameterization of Chachiyo with modified scaling
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
XC_LDA_XC_BN05 = 588 ! Baer and Neuhauser, gamma=1
XC_LDA_C_PMGB06 = 590 ! Long-range LDA correlation functional
XC_LDA_XC_TIH = 599 ! Neural network LDA from Tozer et al
XC_LDA_X_1D_EXPONENTIAL = 600 ! Exchange in 1D for an exponentially screened interaction
XC_LDA_C_UPW92 = 683 ! Ruggeri, Rios, and Alavi unrestricted fit
XC_LDA_C_RPW92 = 684 ! Ruggeri, Rios, and Alavi restricted fit
XC_LDA_X_SLOC = 692 ! simple local model for Slater potential
XC_HYB_LDA_XC_LDA0 = 177 ! LDA0: hybrid LDA exchange
XC_HYB_LDA_XC_CAM_LDA0 = 178 ! CAM version of LDA0
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_X_BCGP = 38 ! Burke, Cancio, Gould, and Pittalis
XC_GGA_C_ACGGA = 39 ! acGGA, asymptotically corrected GGA
XC_GGA_X_LAMBDA_OC2_N = 40 ! lambda_OC2(N) version of PBE
XC_GGA_X_B86_R = 41 ! Revised Becke 86 Xalpha,beta,gamma (with mod. grad. correction)
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_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_X_PBE_MOL = 49 ! Del Campo, Gazquez, Trickey and Vela (PBE-like)
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_K_REVAPBE = 55 ! revised 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_PBE_TCA = 59 ! PBE revised by Tognetti et al
XC_GGA_X_PBEINT = 60 ! PBE for hybrid interfaces
XC_GGA_C_ZPBEINT = 61 ! spin-dependent gradient correction to PBEint
XC_GGA_C_PBEINT = 62 ! PBE for hybrid interfaces
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 ! BLYP-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_C_SPBE = 89 ! PBE correlation to be used with the SSB exchange
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_PBE = 101 ! Perdew, Burke & Ernzerhof exchange
XC_GGA_X_PBE_R = 102 ! Perdew, Burke & Ernzerhof exchange (revised)
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_PBE_SOL = 116 ! Perdew, Burke & Ernzerhof exchange (solids)
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_XPBE = 123 ! xPBE reparametrization by Xu & Goddard
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_PBE_JSJR = 126 ! JSJR reparametrization by Pedroza, Silva & Capelle
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_PBE = 130 ! Perdew, Burke & Ernzerhof correlation
XC_GGA_C_LYP = 131 ! Lee, Yang & Parr
XC_GGA_C_P86 = 132 ! Perdew 86
XC_GGA_C_PBE_SOL = 133 ! Perdew, Burke & Ernzerhof correlation SOL
XC_GGA_C_PW91 = 134 ! Perdew & Wang 91
XC_GGA_C_AM05 = 135 ! Armiento & Mattsson 05 correlation
XC_GGA_C_XPBE = 136 ! xPBE reparametrization by Xu & Goddard
XC_GGA_C_LM = 137 ! Langreth and Mehl correlation
XC_GGA_C_PBE_JRGX = 138 ! JRGX reparametrization by Pedroza, Silva & Capelle
XC_GGA_X_OPTB88_VDW = 139 ! Becke 88 reoptimized to be used with vdW functional of Dion et al
XC_GGA_X_PBEK1_VDW = 140 ! PBE reparametrization for vdW
XC_GGA_X_OPTPBE_VDW = 141 ! PBE reparametrization for vdW
XC_GGA_X_RGE2 = 142 ! Regularized PBE
XC_GGA_C_RGE2 = 143 ! 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_X_LSPBE = 168 ! PW91-like exchange with simple analytical form
XC_GGA_X_LSRPBE = 169 ! PW91-like modification of RPBE
XC_GGA_XC_B97_D = 170 ! Grimme functional to be used with C6 vdW term
XC_GGA_X_OPTB86B_VDW = 171 ! Becke 86 reoptimized for use with vdW functional of Dion et al
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_C_ACGGAP = 176 ! Asymptotically corrected GGA +
XC_GGA_X_B88_6311G = 179 ! Becke 88 reoptimized with 6-311G** basis set
XC_GGA_X_NCAP = 180 ! Nearly correct asymptotic potential
XC_GGA_XC_NCAP = 181 ! Nearly correct asymptotic potential + P86 correlation
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_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_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_X_ECMV92 = 215 ! Engel, Chevary, Macdonald, and Vosko
XC_GGA_C_PBE_VWN = 216 ! Perdew, Burke & Ernzerhof correlation based on VWN LDA
XC_GGA_C_PBELOC = 246 ! Semilocal dynamical correlation
XC_GGA_XC_VV10 = 255 ! Vydrov and Van Voorhis
XC_GGA_C_PBEFE = 258 ! PBE for formation energies
XC_GGA_C_OP_PW91 = 262 ! one-parameter progressive functional (PW91 version)
XC_GGA_X_PBEFE = 265 ! PBE for formation energies
XC_GGA_X_CAP = 270 ! Correct Asymptotic Potential
XC_GGA_X_EB88 = 271 ! Non-empirical (excogitated) B88 functional of Becke and Elliott
XC_GGA_C_PBE_MOL = 272 ! Del Campo, Gazquez, Trickey and Vela (PBE-like)
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_X_CHACHIYO = 298 ! Chachiyo exchange
XC_GGA_C_CHACHIYO = 309 ! Chachiyo simple GGA correlation
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 B88 functionals - erf
XC_GGA_X_SFAT = 530 ! short-range recipe for PBE functional
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_TM_PBE = 560 ! Thakkar 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_XC_LB07 = 589 ! Livshits and Baer, empirical functional
XC_GGA_K_GDS08 = 591 ! Combined analytical theory with Monte Carlo sampling
XC_GGA_K_GHDS10 = 592 ! As GDS08 but for an electron gas with spin
XC_GGA_K_GHDS10R = 593 ! Reparametrized GHDS10
XC_GGA_K_TKVLN = 594 ! Trickey, Karasiev, and Vela
XC_GGA_K_PBE3 = 595 ! Three parameter PBE-like expansion
XC_GGA_K_PBE4 = 596 ! Four parameter PBE-like expansion
XC_GGA_K_EXP4 = 597 ! Intermediate form between PBE3 and PBE4
XC_GGA_X_SFAT_PBE = 601 ! short-range recipe for PBE functional
XC_GGA_X_FD_LB94 = 604 ! Functional derivative recovered from the stray LB94 potential
XC_GGA_X_FD_REVLB94 = 605 ! Revised FD_LB94
XC_GGA_C_ZVPBELOC = 606 ! PBEloc variation with enhanced compatibility with exact exchange
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_LC_BLYP = 400 ! Long-range corrected BLYP
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_APF = 409 ! APF hybrid density functional
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_QTP17 = 460 ! global hybrid for vertical ionization potentials
XC_HYB_GGA_XC_B3LYP_MCM1 = 461 ! B3LYP reoptimized in 6-31+G(2df,p) for enthalpies of formation
XC_HYB_GGA_XC_B3LYP_MCM2 = 462 ! B3LYP reoptimized in 6-31+G(2df,p) for enthalpies of formation
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
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_LC_WPBE_WHS = 486 ! Long-range corrected functional by Weintraub, Henderson and Scuseria
XC_HYB_GGA_XC_LC_WPBEH_WHS = 487 ! Long-range corrected functional by Weintraub, Henderson and Scuseria
XC_HYB_GGA_XC_LC_WPBE08_WHS = 488 ! Long-range corrected functional by Weintraub, Henderson and Scuseria
XC_HYB_GGA_XC_LC_WPBESOL_WHS = 489 ! Long-range corrected functional by Weintraub, Henderson and Scuseria
XC_HYB_GGA_XC_CAM_QTP_00 = 490 ! CAM-QTP-00
XC_HYB_GGA_XC_CAM_QTP_02 = 491 ! CAM-QTP-02
XC_HYB_GGA_XC_LC_QTP = 492 ! LC-QTP
XC_HYB_GGA_XC_B5050LYP = 572 ! Like B3LYP but more exact exchange
XC_HYB_GGA_XC_APBE0 = 607 ! Hybrid based on APBE
XC_HYB_GGA_XC_HAPBE = 608 ! Hybrid based in APBE and zvPBEloc
XC_HYB_GGA_XC_RCAM_B3LYP = 610 ! Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction
XC_HYB_GGA_XC_WC04 = 611 ! hybrid fitted to carbon NMR shifts
XC_HYB_GGA_XC_WP04 = 612 ! hybrid fitted to proton NMR shifts
XC_HYB_GGA_XC_CAM_PBEH = 681 ! CAM version of PBEH
XC_HYB_GGA_XC_CAMY_PBEH = 682 ! PBEH with Yukawa screening
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_C_REVM11 = 172 ! Revised M11 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, gamma = 0.8
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_BR89_1 = 214 ! Becke-Roussel 89, gamma = 1.0
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_C_TM = 251 ! Tao and Mo 2016 correlation
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_RTPSS = 299 ! Revised TPSS exchange by Garza, Bell and Head-Gordon
XC_MGGA_X_MS2B = 300 ! MS2beta exchange by Furness and Sun
XC_MGGA_X_MS2BS = 301 ! MS2beta* exchange by Furness and Sun
XC_MGGA_X_MVSB = 302 ! MVSBeta exchange of Furness and Sun
XC_MGGA_X_MVSBS = 303 ! MVSBeta* exchange of Furness and Sun
XC_MGGA_C_REVM06 = 306 ! Revised M06 correlation functional from Minnesota
XC_MGGA_X_RSCAN = 493 ! Regularized SCAN exchange
XC_MGGA_C_RSCAN = 494 ! Regularized SCAN correlation
XC_MGGA_X_TM = 540 ! Tao and Mo 2016 exchange
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
XC_MGGA_X_REVSCAN = 581 ! revised SCAN
XC_MGGA_C_REVSCAN = 582 ! revised SCAN correlation
XC_MGGA_C_SCAN_VV10 = 584 ! SCAN correlation + VV10 correlation
XC_MGGA_C_REVSCAN_VV10 = 585 ! revised SCAN correlation
XC_MGGA_X_BR89_EXPLICIT = 586 ! Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
XC_MGGA_X_BR89_EXPLICIT_1 = 602 ! Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0
XC_MGGA_X_REGTPSS = 603 ! Regularized TPSS
XC_MGGA_X_2D_JS17 = 609 ! JS17 meta-GGA for 2D
XC_MGGA_X_TLDA = 685 ! LDA-type exchange with tau-dependent potential
XC_MGGA_X_EDMGGA = 686 ! Tao 2001
XC_MGGA_X_GDME_NV = 687 ! Generalized density-matrix with a=1/2
XC_MGGA_X_RLDA = 688 ! Reparametrized local-density approximation
XC_MGGA_X_GDME_0 = 689 ! Generalized density-matrix with a=0
XC_MGGA_X_GDME_KOS = 690 ! Generalized density-matrix with a=0.00638
XC_MGGA_X_GDME_VT = 691 ! Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
XC_MGGA_X_REVTM = 693 ! revised Tao and Mo 2016 exchange
XC_MGGA_C_REVTM = 694 ! revised Tao and Mo 2016 correlation
XC_MGGA_X_MBRXC_BG = 696 ! Modified Becke-Roussel for band gaps - cuspless hole
XC_MGGA_X_MBRXH_BG = 697 ! Modified Becke-Roussel for band gaps - hydrogen hole
XC_MGGA_X_SCANL = 700 ! Deorbitalized SCAN exchange
XC_MGGA_X_REVSCANL = 701 ! Deorbitalized revSCAN exchange
XC_MGGA_C_SCANL = 702 ! SCAN correlation
XC_MGGA_C_SCANL_RVV10 = 703 ! SCAN correlation + rVV10 correlation
XC_MGGA_C_SCANL_VV10 = 704 ! SCAN correlation + VV10 correlation
XC_MGGA_X_TASK = 707 ! TASK exchange of Aschebrock and Kuemmel
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_REVM11 = 304 ! revM11 hybrid exchange functional from Minnesota
XC_HYB_MGGA_X_REVM06 = 305 ! revised M06 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
XC_HYB_MGGA_X_REVSCAN0 = 583 ! revised SCAN hybrid exchange
XC_HYB_MGGA_XC_B98 = 598 ! Becke 98
XC_HYB_MGGA_XC_EDMGGAH = 695 ! Tao 2001 hybrid
XC_HYB_MGGA_X_JS18 = 705 ! a screened version of TM
XC_HYB_MGGA_X_PJS18 = 706 ! a screened version of TM
