Syntax:

elec-ex-corr <functional>
    | <funcX> <funcC>
    | <funcXC>

Description:

Specify the exchange-correlation functional, where <functional> is one of:

gga : Perdew-Burke-Ernzerhof GGA
gga-PBE : Perdew-Burke-Ernzerhof GGA
gga-PBEsol : Perdew-Burke-Ernzerhof GGA reparametrized for solids
gga-PW91 : Perdew-Wang GGA
Hartree-Fock: Full exact exchange with no correlation
hyb-HSE06 : HSE06 'wPBEh' hybrid with 1/4 screened exact exchange
hyb-HSE12 : Reparametrized screened exchange functional for accuracy (w=0.185 A^-1 and a=0.313)
hyb-HSE12s : Reparametrized screened exchange functional for k-point convergence (w=0.408 A^-1 and a=0.425)
hyb-PBE0 : Hybrid PBE with 1/4 exact exchange
lda : Perdew-Zunger LDA
lda-PW : Perdew-Wang LDA
lda-PW-prec : Perdew-Wang LDA with extended precision (used by PBE)
lda-PZ : Perdew-Zunger LDA
lda-Teter : Teter93 LSDA
lda-VWN : Vosko-Wilk-Nusair LDA
mgga-revTPSS: revised Tao-Perdew-Staroverov-Scuseria meta GGA
mgga-TPSS : Tao-Perdew-Staroverov-Scuseria meta GGA
orb-GLLBsc : Orbital-dependent GLLB-sc potential (no total energy)
pot-LB94 : van Leeuwen-Baerends model potential (no total energy).

Note that lda is an alias for lda-pz, and gga for gga-pbe.

The second and third lines use eXchange/Correlation functionals from libXC [19]. The exact entries below will depend on the version of LibXC linked against. Here, <funcX> is one of:

gga-x-2d-b86 : Becke 86 in 2D
gga-x-2d-b86-mgc : Becke 86 with modified gradient correction for 2D
gga-x-2d-b88 : Becke 88 in 2D
gga-x-2d-pbe : Perdew, Burke & Ernzerhof in 2D
gga-x-airy : Constantin et al based on the Airy gas
gga-x-ak13 : Armiento & Kuemmel 2013
gga-x-am05 : Armiento & Mattsson 05
gga-x-apbe : mu fixed from the semiclassical neutral atom
gga-x-b86 : Becke 86
gga-x-b86-mgc : Becke 86 with modified gradient correction
gga-x-b86-r : Revised Becke 86 with modified gradient correction
gga-x-b88 : Becke 88
gga-x-b88-6311g : Becke 88 reoptimized with the 6-311G** basis set
gga-x-b88m : Becke 88 reoptimized to be used with tau1
gga-x-bayesian : Bayesian best fit for the enhancement factor
gga-x-bcgp : Burke, Cancio, Gould, and Pittalis
gga-x-beefvdw : BEEF-vdW exchange
gga-x-bpccac : BPCCAC (GRAC for the energy)
gga-x-c09x : C09x to be used with the VdW of Rutgers-Chalmers
gga-x-cap : Correct Asymptotic Potential
gga-x-chachiyo : Chachiyo exchange
gga-x-dk87-r1 : dePristo & Kress 87 version R1
gga-x-dk87-r2 : dePristo & Kress 87 version R2
gga-x-eb88 : Non-empirical (excogitated) B88 functional of Becke and Elliott
gga-x-ecmv92 : Engel, Chevary, Macdonald and Vosko
gga-x-ev93 : Engel and Vosko
gga-x-fd-lb94 : Functional derivative recovered from the stray LB94 potential
gga-x-fd-revlb94 : Revised FD_LB94
gga-x-ft97-a : Filatov & Thiel 97 (version A)
gga-x-ft97-b : Filatov & Thiel 97 (version B)
gga-x-g96 : Gill 96
gga-x-gam : Minnesota GAM exhange functional
gga-x-gg99 : Gilbert and Gill 1999
gga-x-hcth-a : HCTH-A
gga-x-herman : Herman Xalphabeta GGA
gga-x-hjs-b88 : HJS screened exchange B88 version
gga-x-hjs-b88-v2 : HJS screened exchange B88 corrected version
gga-x-hjs-b97x : HJS screened exchange B97x version
gga-x-hjs-pbe : HJS screened exchange PBE version
gga-x-hjs-pbe-sol : HJS screened exchange PBE_SOL version
gga-x-htbs : Haas, Tran, Blaha, and Schwarz
gga-x-ityh : Short-range recipe for B88 functional - erf
gga-x-ityh-optx : Short-range recipe for OPTX functional
gga-x-ityh-pbe : Short-range recipe for PBE functional
gga-x-kgg99 : Gilbert and Gill 1999 (mixed)
gga-x-kt1 : Exchange part of Keal and Tozer version 1
gga-x-lag : Local Airy Gas
gga-x-lambda-ch-n : lambda_CH(N) version of PBE
gga-x-lambda-lo-n : lambda_LO(N) version of PBE
gga-x-lambda-oc2-n : lambda_OC2(N) version of PBE
gga-x-lb : van Leeuwen & Baerends
gga-x-lbm : van Leeuwen & Baerends modified
gga-x-lg93 : Lacks & Gordon 93
gga-x-lspbe : lsPBE, a PW91-like modification of PBE exchange
gga-x-lsrpbe : lsRPBE, a PW91-like modification of RPBE
gga-x-lv-rpw86 : Berland and Hyldgaard
gga-x-mb88 : Modified Becke 88 for proton transfer
gga-x-mpbe : Adamo & Barone modification to PBE
gga-x-mpw91 : mPW91 of Adamo & Barone
gga-x-n12 : Minnesota N12 exchange functional
gga-x-ncap : Nearly correct asymptotic potential
gga-x-ncapr : Nearly correct asymptotic potential revised
gga-x-ol2 : Exchange form based on Ou-Yang and Levy v.2
gga-x-optb86b-vdw : Becke 86 reoptimized for use with vdW functional of Dion et al
gga-x-optb88-vdw : opt-Becke 88 for vdW
gga-x-optpbe-vdw : Reparametrized PBE for vdW
gga-x-optx : Handy & Cohen OPTX 01
gga-x-pbe : Perdew, Burke & Ernzerhof
gga-x-pbe-gaussian : Perdew, Burke & Ernzerhof with parameter values used in Gaussian
gga-x-pbe-jsjr : Reparametrized PBE by Pedroza, Silva & Capelle
gga-x-pbe-mod : Perdew, Burke & Ernzerhof with less precise value for beta
gga-x-pbe-mol : Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
gga-x-pbe-r : Revised PBE from Zhang & Yang
gga-x-pbe-sol : Perdew, Burke & Ernzerhof SOL
gga-x-pbe-tca : PBE revised by Tognetti et al
gga-x-pbea : Madsen 07
gga-x-pbefe : PBE for formation energies
gga-x-pbeint : PBE for hybrid interfaces
gga-x-pbek1-vdw : Reparametrized PBE for vdW
gga-x-pbepow : PBE power
gga-x-pbetrans : Gradient-regulated connection-based correction for the PBE exchange
gga-x-pw86 : Perdew & Wang 86
gga-x-pw91 : Perdew & Wang 91
gga-x-pw91-mod : PW91, alternate version with more digits
gga-x-q1d : Functional for quasi-1D systems
gga-x-q2d : Chiodo et al
gga-x-revssb-d : Revised Swart, Sola and Bickelhaupt dispersion
gga-x-rge2 : Regularized PBE
gga-x-rpbe : Hammer, Hansen, and Norskov
gga-x-rpw86 : Refitted Perdew & Wang 86
gga-x-s12g : Swart 2012 GGA exchange
gga-x-sfat : Short-range recipe for B88 functional - Yukawa
gga-x-sfat-pbe : Short-range recipe for PBE functional - Yukawa
gga-x-sg4 : Semiclassical GGA at fourth order
gga-x-sogga : Second-order generalized gradient approximation
gga-x-sogga11 : Second-order generalized gradient approximation 2011
gga-x-ssb : Swart, Sola and Bickelhaupt
gga-x-ssb-d : Swart, Sola and Bickelhaupt dispersion
gga-x-ssb-sw : Swart, Sola and Bickelhaupt correction to PBE
gga-x-vmt-ge : Vela, Medel, and Trickey with mu = mu_GE
gga-x-vmt-pbe : Vela, Medel, and Trickey with mu = mu_PBE
gga-x-vmt84-ge : VMT{8,4} with constraint satisfaction with mu = mu_GE
gga-x-vmt84-pbe : VMT{8,4} with constraint satisfaction with mu = mu_PBE
gga-x-wc : Wu & Cohen
gga-x-wpbeh : short-range part of the PBE (default w=0 gives PBEh)
gga-x-xpbe : Extended PBE by Xu & Goddard III
hyb-gga-x-cam-s12g : Swart 2012 range-separated hybrid GGA exchange
hyb-gga-x-cam-s12h : Swart 2012 range-separated hybrid GGA exchange
hyb-gga-x-n12-sx : Minnesota N12-SX exchange functional
hyb-gga-x-s12h : Swart 2012 hybrid exchange
hyb-gga-x-sogga11-x : Hybrid based on SOGGA11 form
hyb-mgga-x-bmk : Boese-Martin for kinetics
hyb-mgga-x-dldf : Dispersionless Density Functional
hyb-mgga-x-js18 : Jana and Samal 2018, screened range-separated TM exchange
hyb-mgga-x-m05 : Minnesota M05 hybrid exchange functional
hyb-mgga-x-m05-2x : Minnesota M05-2X hybrid exchange functional
hyb-mgga-x-m06 : Minnesota M06 hybrid exchange functional
hyb-mgga-x-m06-2x : Minnesota M06-2X hybrid exchange functional
hyb-mgga-x-m06-hf : Minnesota M06-HF hybrid exchange functional
hyb-mgga-x-m06-sx : Minnesota M06-SX short-range hybrid exchange functional
hyb-mgga-x-m08-hx : Minnesota M08-HX hybrid exchange functional
hyb-mgga-x-m08-so : Minnesota M08-SO hybrid exchange functional
hyb-mgga-x-m11 : Minnesota M11 hybrid exchange functional
hyb-mgga-x-mn12-sx : Minnesota MN12-SX hybrid exchange functional
hyb-mgga-x-mn15 : Minnesota MN15 hybrid exchange functional
hyb-mgga-x-ms2h : MS2 hybrid exchange of Sun, et al
hyb-mgga-x-mvsh : MVSh hybrid exchange functional
hyb-mgga-x-pjs18 : Patra, Jana and Samal 2018, screened range-separated TM exchange
hyb-mgga-x-revm06 : Revised Minnesota M06 hybrid exchange functional
hyb-mgga-x-revm11 : Revised Minnesota M11 hybrid exchange functional
hyb-mgga-x-revscan0 : revised SCAN hybrid exchange (SCAN0)
hyb-mgga-x-scan0 : SCAN hybrid exchange (SCAN0)
hyb-mgga-x-tau-hcth : Hybrid version of tau-HCTH
lda-x : Slater exchange
lda-x-1d-exponential : Exchange in 1D for an exponentially screened interaction
lda-x-1d-soft : Exchange in 1D for an soft-Coulomb interaction
lda-x-2d : Slater exchange
lda-x-erf : Short-range LDA exchange with error function kernel (erfc)
lda-x-rae : Rae self-energy corrected exchange
lda-x-rel : Slater exchange with relativistic corrections
lda-x-sloc : simple local model for Slater potential
lda-x-yukawa : Short-range LDA exchange with Yukawa attenuation
mgga-x-2d-js17 : JS17 meta-GGA for 2D
mgga-x-2d-prhg07 : Pittalis-Rasanen-Helbig-Gross 2007
mgga-x-2d-prhg07-prp10: PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
mgga-x-b00 : Becke 2000
mgga-x-bj06 : Becke & Johnson 06
mgga-x-bloc : functional with balanced localization
mgga-x-br89 : Becke-Roussel 89, gamma = 0.8
mgga-x-br89-1 : Becke-Roussel 89, gamma = 1.0
mgga-x-br89-explicit : Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8
mgga-x-br89-explicit-1: Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0
mgga-x-edmgga : Tao 2001
mgga-x-ft98 : Filatov and Thiel 1998 meta-GGA exchange
mgga-x-gdme-0 : Generalized density-matrix with a=0
mgga-x-gdme-kos : Generalized density-matrix with a=0.00638
mgga-x-gdme-nv : Generalized density-matrix with a=1/2
mgga-x-gdme-vt : Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria
mgga-x-gvt4 : GVT4 (X part of VSXC)
mgga-x-gx : GX functional of Loos
mgga-x-hlta : Half-and-half meta-LDAized LDA exchange by Lehtola and Marques
mgga-x-jk : Jemmer-Knowles meta-GGA exchange
mgga-x-lta : Local tau approximation
mgga-x-m06-l : Minnesota M06-L exchange functional
mgga-x-m11-l : Minnesota M11-L exchange functional
mgga-x-mbeef : mBEEF exchange
mgga-x-mbeefvdw : mBEEF-vdW exchange
mgga-x-mbr : modified Becke-Roussel by Patra et al
mgga-x-mbrbg : Modified Becke-Roussel for band gaps - cuspless hole
mgga-x-mbrxh-bg : Modified Becke-Roussel for band gaps - hydrogen hole
mgga-x-mcml : MCML exchange
mgga-x-mggac : MGGAC exchange of Patra et al
mgga-x-mk00 : Exchange for accurate virtual orbital energies
mgga-x-mk00b : Exchange for accurate virtual orbital energies (v. B)
mgga-x-mn12-l : Minnesota MN12-L exchange functional
mgga-x-mn15-l : Minnesota MN15-L exchange functional
mgga-x-modtpss : Modified Tao, Perdew, Staroverov & Scuseria
mgga-x-ms0 : MS exchange of Sun, Xiao, and Ruzsinszky
mgga-x-ms1 : MS1 exchange of Sun, et al
mgga-x-ms2 : MS2 exchange of Sun, et al
mgga-x-ms2-rev : MS2 exchange of Sun, et al with revised value for c
mgga-x-ms2b : MS2beta exchange of Furness and Sun
mgga-x-ms2bs : MS2beta* exchange of Furness and Sun
mgga-x-mtask : modified TASK exchange
mgga-x-mvs : MVS exchange of Sun, Perdew, and Ruzsinszky
mgga-x-mvsb : MVSbeta exchange by Furness and Sun
mgga-x-mvsbs : MVSbeta* exchange by Furness and Sun
mgga-x-pbe-gx : PBE-GX functional of Loos
mgga-x-pkzb : Perdew, Kurth, Zupan, and Blaha
mgga-x-r2scan : Re-regularized SCAN exchange by Furness et al
mgga-x-r2scan01 : Re-regularized SCAN exchange by Furness et al with larger value for eta
mgga-x-r2scanl : Deorbitalized re-regularized SCAN (r2SCAN-L) exchange
mgga-x-r4scan : r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does
mgga-x-regtm : Regularized Tao and Mo exchange
mgga-x-regtpss : Regularized TPSS
mgga-x-revm06-l : Minnesota revM06-L exchange functional
mgga-x-revscan : revised SCAN
mgga-x-revscanl : Deorbitalized revised SCAN (revSCAN-L) exchange
mgga-x-revtm : revised Tao and Mo 2016 exchange
mgga-x-revtpss : revised Tao, Perdew, Staroverov & Scuseria
mgga-x-rlda : Reparametrized local-density approximation
mgga-x-rpp09 : Rasanen, Pittalis & Proetto 09
mgga-x-rppscan : r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
mgga-x-rscan : Regularized SCAN exchange by Bartok and Yates
mgga-x-rtpss : TPSS for surface adsorption
mgga-x-sa-tpss : TPSS with correct surface asymptotics
mgga-x-scan : SCAN exchange of Sun, Ruzsinszky, and Perdew
mgga-x-scanl : Deorbitalized SCAN (SCAN-L) exchange
mgga-x-task : TASK exchange of Aschebrock and Kuemmel
mgga-x-tau-hcth : tau-HCTH from Boese and Handy
mgga-x-tb09 : Tran & Blaha 09
mgga-x-th : Tsuneda and Hirao
mgga-x-tlda : LDA-type exchange with tau-dependent potential
mgga-x-tm : Tao and Mo 2016 exchange
mgga-x-tpss : Tao, Perdew, Staroverov & Scuseria
mgga-x-vcml : Exchange part of VCML-rVV10 by Trepte and Voss
mgga-x-vt84 : meta-GGA version of VT{8,4} GGA
x-none : no exchange,

<funcC> is one of:

c-none : no correlation
gga-c-acgga : acGGA, asymptotically corrected GGA correlation
gga-c-acggap : acGGA+, asymptotically corrected GGA correlation+
gga-c-am05 : Armiento & Mattsson 05
gga-c-apbe : mu fixed from the semiclassical neutral atom
gga-c-bmk : Boese-Martin correlation for kinetics
gga-c-ccdf : ccDF: coupled-cluster motivated density functional
gga-c-chachiyo : Chachiyo simple GGA correlation
gga-c-cs1 : A dynamical correlation functional
gga-c-ft97 : Filatov & Thiel correlation
gga-c-gam : Minnesota GAM correlation functional
gga-c-gapc : GapC
gga-c-gaploc : Gaploc
gga-c-hcth-a : HCTH-A
gga-c-lm : Langreth & Mehl
gga-c-lyp : Lee, Yang & Parr
gga-c-lypr : Short-range LYP by Ai, Fang, and Su
gga-c-mggac : beta fitted to LC20 to be used with MGGAC
gga-c-n12 : Minnesota N12 correlation functional
gga-c-n12-sx : Minnesota N12-SX correlation functional
gga-c-op-b88 : one-parameter progressive functional (B88 version)
gga-c-op-g96 : one-parameter progressive functional (G96 version)
gga-c-op-pbe : one-parameter progressive functional (PBE version)
gga-c-op-pw91 : one-parameter progressive functional (PW91 version)
gga-c-op-xalpha : one-parameter progressive functional (Xalpha version)
gga-c-optc : Optimized correlation functional of Cohen and Handy
gga-c-p86 : Perdew 86
gga-c-p86-ft : Perdew 86 with more accurate value for ftilde
gga-c-p86vwn : Perdew 86 based on VWN5 correlation
gga-c-p86vwn-ft : Perdew 86 based on VWN5 correlation, with more accurate value for ftilde
gga-c-pbe : Perdew, Burke & Ernzerhof
gga-c-pbe-gaussian : Perdew, Burke & Ernzerhof with parameters from Gaussian
gga-c-pbe-jrgx : Reparametrized PBE by Pedroza, Silva & Capelle
gga-c-pbe-mol : Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
gga-c-pbe-sol : Perdew, Burke & Ernzerhof SOL
gga-c-pbe-vwn : Perdew, Burke & Ernzerhof based on VWN correlation
gga-c-pbefe : PBE for formation energies
gga-c-pbeint : PBE for hybrid interfaces
gga-c-pbeloc : Semilocal dynamical correlation
gga-c-pw91 : Perdew & Wang 91
gga-c-q2d : Chiodo et al
gga-c-regtpss : regularized TPSS correlation
gga-c-revtca : Tognetti, Cortona, Adamo (revised)
gga-c-rge2 : Regularized PBE
gga-c-scan-e0 : GGA component of SCAN
gga-c-sg4 : Semiclassical GGA at fourth order
gga-c-sogga11 : Second-order generalized gradient approximation 2011
gga-c-sogga11-x : To be used with HYB_GGA_X_SOGGA11_X
gga-c-spbe : PBE correlation to be used with the SSB exchange
gga-c-tau-hcth : correlation part of tau-hcth
gga-c-tca : Tognetti, Cortona, Adamo
gga-c-tm-lyp : Takkar and McCarthy reparametrization
gga-c-tm-pbe : Thakkar and McCarthy reparametrization
gga-c-w94 : Wilson 94 (Eq. 25)
gga-c-wi : Wilson & Ivanov
gga-c-wi0 : Wilson & Ivanov initial version
gga-c-wl : Wilson & Levy
gga-c-xpbe : Extended PBE by Xu & Goddard III
gga-c-zpbeint : spin-dependent gradient correction to PBEint
gga-c-zpbesol : spin-dependent gradient correction to PBEsol
gga-c-zvpbeint : another spin-dependent correction to PBEint
gga-c-zvpbeloc : PBEloc variation with enhanced compatibility with exact exchange
gga-c-zvpbesol : another spin-dependent correction to PBEsol
lda-c-1d-csc : Casula, Sorella & Senatore
lda-c-1d-loos : P-F Loos correlation LDA
lda-c-2d-amgb : AMGB (for 2D systems)
lda-c-2d-prm : PRM (for 2D systems)
lda-c-br78 : Brual & Rothstein 78
lda-c-chachiyo : Chachiyo simple 2 parameter correlation
lda-c-chachiyo-mod : Chachiyo simple 2 parameter correlation with modified spin scaling
lda-c-gk72 : Gordon and Kim 1972
lda-c-gl : Gunnarson & Lundqvist
lda-c-gombas : Gombas
lda-c-hl : Hedin & Lundqvist
lda-c-karasiev : Karasiev reparameterization of Chachiyo
lda-c-karasiev-mod : Karasiev reparameterization of Chachiyo
lda-c-lp96 : Liu-Parr correlation
lda-c-mcweeny : McWeeny 76
lda-c-ml1 : Modified LSD (version 1) of Proynov and Salahub
lda-c-ml2 : Modified LSD (version 2) of Proynov and Salahub
lda-c-ob-pw : Ortiz & Ballone (PW parametrization)
lda-c-ob-pz : Ortiz & Ballone (PZ parametrization)
lda-c-ow : Optimized Wigner
lda-c-ow-lyp : Wigner with corresponding LYP parameters
lda-c-pk09 : Proynov and Kong 2009
lda-c-pmgb06 : Long-range LDA correlation functional
lda-c-pw : Perdew & Wang
lda-c-pw-mod : Perdew & Wang (modified)
lda-c-pw-rpa : Perdew & Wang (fit to the RPA energy)
lda-c-pz : Perdew & Zunger
lda-c-pz-mod : Perdew & Zunger (Modified)
lda-c-rc04 : Ragot-Cortona
lda-c-rpa : Random Phase Approximation (RPA)
lda-c-rpw92 : Ruggeri, Rios, and Alavi restricted fit
lda-c-upw92 : Ruggeri, Rios, and Alavi unrestricted fit
lda-c-vbh : von Barth & Hedin
lda-c-vwn : Vosko, Wilk & Nusair (VWN5)
lda-c-vwn-1 : Vosko, Wilk & Nusair (VWN1)
lda-c-vwn-2 : Vosko, Wilk & Nusair (VWN2)
lda-c-vwn-3 : Vosko, Wilk & Nusair (VWN3)
lda-c-vwn-4 : Vosko, Wilk & Nusair (VWN4)
lda-c-vwn-rpa : Vosko, Wilk & Nusair (VWN5_RPA)
lda-c-w20 : Xie, Wu, and Zhao interpolation ansatz without fitting parameters
lda-c-wigner : Wigner
lda-c-xalpha : Slater's Xalpha
mgga-c-b88 : Meta-GGA correlation by Becke
mgga-c-b94 : Becke 1994 meta-GGA correlation
mgga-c-bc95 : Becke correlation 95
mgga-c-cc : Self-interaction corrected correlation functional by Schmidt et al
mgga-c-ccalda : Iso-orbital corrected LDA correlation by Lebeda et al
mgga-c-cs : Colle and Salvetti
mgga-c-dldf : Dispersionless Density Functional
mgga-c-hltapw : Half-and-half meta-LDAized PW correlation by Lehtola and Marques
mgga-c-kcis : Krieger, Chen, Iafrate, and Savin
mgga-c-kcisk : Krieger, Chen, and Kurth
mgga-c-m05 : Minnesota M05 correlation functional
mgga-c-m05-2x : Minnesota M05-2X correlation functional
mgga-c-m06 : Minnesota M06 correlation functional
mgga-c-m06-2x : Minnesota M06-2X correlation functional
mgga-c-m06-hf : Minnesota M06-HF correlation functional
mgga-c-m06-l : Minnesota M06-L correlation functional
mgga-c-m06-sx : Minnesota M06-SX correlation functional
mgga-c-m08-hx : Minnesota M08 correlation functional
mgga-c-m08-so : Minnesota M08-SO correlation functional
mgga-c-m11 : Minnesota M11 correlation functional
mgga-c-m11-l : Minnesota M11-L correlation functional
mgga-c-mn12-l : Minnesota MN12-L correlation functional
mgga-c-mn12-sx : Minnesota MN12-SX correlation functional
mgga-c-mn15 : Minnesota MN15 correlation functional
mgga-c-mn15-l : Minnesota MN15-L correlation functional
mgga-c-pkzb : Perdew, Kurth, Zupan, and Blaha
mgga-c-r2scan : Re-regularized SCAN correlation by Furness et al
mgga-c-r2scan01 : Re-regularized SCAN correlation with larger value for eta
mgga-c-r2scanl : Deorbitalized re-regularized SCAN (r2SCAN-L) correlation
mgga-c-revm06 : Revised Minnesota M06 correlation functional
mgga-c-revm06-l : Minnesota revM06-L correlation functional
mgga-c-revm11 : Revised Minnesota M11 correlation functional
mgga-c-revscan : revised SCAN
mgga-c-revscan-vv10 : REVSCAN + VV10 correlation
mgga-c-revtm : revised Tao and Mo 2016 exchange
mgga-c-revtpss : revised TPSS correlation
mgga-c-rmggac : Revised correlation energy for MGGAC exchange functional
mgga-c-rppscan : r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior
mgga-c-rregtm : Revised regTM correlation by Jana et al
mgga-c-rscan : Regularized SCAN correlation by Bartok and Yates
mgga-c-scan : SCAN correlation of Sun, Ruzsinszky, and Perdew
mgga-c-scan-rvv10 : SCAN + rVV10 correlation
mgga-c-scan-vv10 : SCAN + VV10 correlation
mgga-c-scanl : Deorbitalized SCAN (SCAN-L) correlation
mgga-c-scanl-rvv10 : SCAN-L + rVV10 correlation
mgga-c-scanl-vv10 : SCAN-L + VV10 correlation
mgga-c-tm : Tao and Mo 2016 correlation
mgga-c-tpss : Tao, Perdew, Staroverov & Scuseria
mgga-c-tpss-gaussian: Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian
mgga-c-tpssloc : Semilocal dynamical correlation
mgga-c-vsxc : VSXC (correlation part),

and <funcXC> is one of:

gga-b97-3c : Becke 97-3c by Grimme et. al.
gga-b97-d : Becke 97-D
gga-b97-gga1 : Becke 97 GGA-1
gga-beefvdw : BEEF-vdW exchange-correlation
gga-edf1 : EDF1
gga-hcth-120 : HCTH/120
gga-hcth-147 : HCTH/147
gga-hcth-407 : HCTH/407
gga-hcth-407p : HCTH/407+
gga-hcth-93 : HCTH/93
gga-hcth-p14 : HCTH p=1/4
gga-hcth-p76 : HCTH p=7/6
gga-hle16 : high local exchange 2016
gga-kt1 : Keal and Tozer, version 1
gga-kt2 : Keal and Tozer, version 2
gga-kt3 : Keal and Tozer, version 3
gga-mohlyp : Functional for organometallic chemistry
gga-mohlyp2 : Functional for barrier heights
gga-mpwlyp1w : mPWLYP1w
gga-ncap : NCAP exchange + P86 correlation
gga-oblyp-d : oBLYP-D functional of Goerigk and Grimme
gga-opbe-d : oPBE-D functional of Goerigk and Grimme
gga-opwlyp-d : oPWLYP-D functional of Goerigk and Grimme
gga-pbe1w : PBE1W
gga-pbelyp1w : PBELYP1W
gga-th-fc : Tozer and Handy v. FC
gga-th-fcfo : Tozer and Handy v. FCFO
gga-th-fco : Tozer and Handy v. FCO
gga-th-fl : Tozer and Handy v. FL
gga-th1 : Tozer and Handy v. 1
gga-th2 : Tozer and Handy v. 2
gga-th3 : Tozer and Handy v. 3
gga-th4 : Tozer and Handy v. 4
gga-vv10 : Vydrov and Van Voorhis
gga-xlyp : XLYP
hyb-gga-apbe0 : Hybrid based on APBE
hyb-gga-apf : APF hybrid functional
hyb-gga-b1lyp : B1LYP
hyb-gga-b1pw91 : B1PW91
hyb-gga-b1wc : B1WC
hyb-gga-b3lyp : B3LYP
hyb-gga-b3lyp-mcm1 : B3LYP-MCM1
hyb-gga-b3lyp-mcm2 : B3LYP-MCM2
hyb-gga-b3lyp3 : B3LYP with VWN functional 3 instead of RPA
hyb-gga-b3lyp5 : B3LYP with VWN functional 5 instead of RPA
hyb-gga-b3lyps : B3LYP*
hyb-gga-b3p86 : B3P86
hyb-gga-b3p86-nwchem : B3P86, NWChem version
hyb-gga-b3pw91 : The original (ACM, B3PW91) hybrid of Becke
hyb-gga-b5050lyp : B5050LYP
hyb-gga-b97 : Becke 97
hyb-gga-b97-1 : Becke 97-1
hyb-gga-b97-1p : version of B97 by Cohen and Handy
hyb-gga-b97-2 : Becke 97-2
hyb-gga-b97-3 : Becke 97-3
hyb-gga-b97-k : Boese-Martin for Kinetics
hyb-gga-bhandh : BHandH i.e. BHLYP
hyb-gga-bhandhlyp : BHandHLYP
hyb-gga-blyp35 : BLYP35
hyb-gga-cam-b3lyp : CAM version of B3LYP
hyb-gga-cam-o3lyp : CAM-O3LYP
hyb-gga-cam-pbeh : CAM hybrid screened exchange PBE version
hyb-gga-cam-qtp-00 : CAM-B3LYP retuned using ionization potentials of water
hyb-gga-cam-qtp-01 : CAM-B3LYP retuned using ionization potentials of water
hyb-gga-cam-qtp-02 : CAM-B3LYP retuned using ionization potentials of water
hyb-gga-camh-b3lyp : CAM version of B3LYP, tuned for TDDFT
hyb-gga-camy-b3lyp : CAMY version of B3LYP
hyb-gga-camy-blyp : CAMY version of BLYP
hyb-gga-camy-pbeh : CAMY hybrid screened exchange PBE version
hyb-gga-cap0 : Correct Asymptotic Potential hybrid
hyb-gga-case21 : CASE21: Constrained And Smoothed semi-Empirical 2021 functional
hyb-gga-edf2 : EDF2
hyb-gga-hapbe : Hybrid based in APBE and zvPBEloc
hyb-gga-hflyp : HF + LYP correlation
hyb-gga-hjs-b88 : HJS hybrid screened exchange B88 version
hyb-gga-hjs-b97x : HJS hybrid screened exchange B97x version
hyb-gga-hjs-pbe : HJS hybrid screened exchange PBE version
hyb-gga-hjs-pbe-sol : HJS hybrid screened exchange PBE_SOL version
hyb-gga-hpbeint : hPBEint
hyb-gga-hse-sol : HSEsol
hyb-gga-hse03 : HSE03
hyb-gga-hse06 : HSE06
hyb-gga-hse12 : HSE12
hyb-gga-hse12s : HSE12 (short-range version)
hyb-gga-kmlyp : Kang-Musgrave hybrid
hyb-gga-lb07 : Livshits and Baer, empirical functional also used for IP tuning
hyb-gga-lc-blyp : LC version of BLYP
hyb-gga-lc-blyp-ea : LC version of BLYP for electron affinities
hyb-gga-lc-blypr : LC version of BLYP with correlation only in the short range
hyb-gga-lc-bop : LC version of B88
hyb-gga-lc-pbeop : LC version of PBE
hyb-gga-lc-qtp : CAM-B3LYP retuned using ionization potentials of water
hyb-gga-lc-vv10 : Vydrov and Van Voorhis
hyb-gga-lc-wpbe : Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria
hyb-gga-lc-wpbe-whs : Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
hyb-gga-lc-wpbe08-whs : Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
hyb-gga-lc-wpbeh-whs : Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
hyb-gga-lc-wpbesol-whs : Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria
hyb-gga-lcy-blyp : LCY version of BLYP
hyb-gga-lcy-pbe : LCY version of PBE
hyb-gga-lrc-wpbe : Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert
hyb-gga-lrc-wpbeh : Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert
hyb-gga-mb3lyp-rc04 : B3LYP with RC04 LDA
hyb-gga-mcam-b3lyp : Modified CAM-B3LYP by Day, Nguyen and Pachter
hyb-gga-mpw1k : mPW1K
hyb-gga-mpw1lyp : mPW1LYP
hyb-gga-mpw1pbe : mPW1PBE
hyb-gga-mpw1pw : mPW1PW
hyb-gga-mpw3lyp : MPW3LYP
hyb-gga-mpw3pw : MPW3PW of Adamo & Barone
hyb-gga-mpwlyp1m : MPW with 1 par. for metals/LYP
hyb-gga-o3lyp : O3LYP
hyb-gga-pbe-2x : PBE-2X: PBE0 with 56% exact exchange
hyb-gga-pbe-mol0 : PBEmol0
hyb-gga-pbe-molb0 : PBEmolbeta0
hyb-gga-pbe-sol0 : PBEsol0
hyb-gga-pbe0-13 : PBE0-1/3
hyb-gga-pbe38 : PBE38: PBE0 with 3/8 = 37.5% exact exchange
hyb-gga-pbe50 : PBE50
hyb-gga-pbeb0 : PBEbeta0
hyb-gga-pbeh : PBEH (PBE0)
hyb-gga-qtp17 : Global hybrid for vertical ionization potentials
hyb-gga-rcam-b3lyp : Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction
hyb-gga-revb3lyp : Revised B3LYP
hyb-gga-sb98-1a : SB98 (1a)
hyb-gga-sb98-1b : SB98 (1b)
hyb-gga-sb98-1c : SB98 (1c)
hyb-gga-sb98-2a : SB98 (2a)
hyb-gga-sb98-2b : SB98 (2b)
hyb-gga-sb98-2c : SB98 (2c)
hyb-gga-tuned-cam-b3lyp: CAM version of B3LYP, tuned for excitations and properties
hyb-gga-wb97 : wB97 range-separated functional
hyb-gga-wb97x : wB97X range-separated functional
hyb-gga-wb97x-d : wB97X-D range-separated functional
hyb-gga-wb97x-d3 : wB97X-D3 range-separated functional
hyb-gga-wb97x-v : wB97X-V range-separated functional
hyb-gga-wc04 : hybrid fitted to carbon NMR shifts
hyb-gga-whpbe0 : Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al
hyb-gga-wp04 : hybrid fitted to proton NMR shifts
hyb-gga-x3lyp : X3LYP
hyb-lda-bn05 : Baer and Neuhauser, gamma=1
hyb-lda-cam-lda0 : CAM version of LDA0
hyb-lda-lda0 : LDA hybrid exchange (LDA0)
hyb-mgga-b0kcis : Hybrid based on KCIS
hyb-mgga-b86b95 : Mixture of B86 with BC95
hyb-mgga-b88b95 : Mixture of B88 with BC95 (B1B95)
hyb-mgga-b94-hyb : Becke 1994 hybrid meta-GGA
hyb-mgga-b98 : Becke 98
hyb-mgga-bb1k : Mixture of B88 with BC95 from Zhao and Truhlar
hyb-mgga-br3p86 : BR3P86 hybrid meta-GGA from Neumann and Handy
hyb-mgga-edmggah : EDMGGA hybrid
hyb-mgga-lc-tmlyp : Long-range corrected TM-LYP by Jana et al
hyb-mgga-mpw1b95 : Mixture of mPW91 with BC95 from Zhao and Truhlar
hyb-mgga-mpw1kcis : MPW1KCIS for barrier heights
hyb-mgga-mpwb1k : Mixture of mPW91 with BC95 for kinetics
hyb-mgga-mpwkcis1k : MPWKCIS1K for barrier heights
hyb-mgga-pbe1kcis : PBE1KCIS for binding energies
hyb-mgga-pw6b95 : Mixture of PW91 with BC95 from Zhao and Truhlar
hyb-mgga-pw86b95 : Mixture of PW86 with BC95
hyb-mgga-pwb6k : Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
hyb-mgga-revtpssh : revTPSSh
hyb-mgga-tpss0 : TPSS0 with 25% exact exchange
hyb-mgga-tpss1kcis : TPSS1KCIS for thermochemistry and kinetics
hyb-mgga-tpssh : TPSSh
hyb-mgga-wb97m-v : wB97M-V exchange-correlation functional
hyb-mgga-x1b95 : Mixture of X with BC95
hyb-mgga-xb1k : Mixture of X with BC95 for kinetics
lda-1d-ehwlrg-1 : LDA constructed from slab-like systems of 1 electron
lda-1d-ehwlrg-2 : LDA constructed from slab-like systems of 2 electrons
lda-1d-ehwlrg-3 : LDA constructed from slab-like systems of 3 electrons
lda-corrksdt : Corrected KSDT by Karasiev, Dufty and Trickey
lda-gdsmfb : Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
lda-ksdt : Karasiev, Sjostrom, Dufty & Trickey
lda-lp-a : Lee-Parr reparametrization A
lda-lp-b : Lee-Parr reparametrization B
lda-teter93 : Teter 93
lda-tih : Neural network LDA from Tozer et al
lda-zlp : Zhao, Levy & Parr, Eq. (20)
mgga-b97m-v : B97M-V exchange-correlation functional
mgga-cc06 : Cancio and Chou 2006
mgga-hle17 : high local exchange 2017
mgga-lp90 : Lee & Parr, Eq. (56)
mgga-otpss-d : oTPSS-D functional of Goerigk and Grimme
mgga-tpsslyp1w : TPSSLYP1W
mgga-vcml-rvv10 : VCML-rVV10 by Trepte and Voss
mgga-zlp : Zhao, Levy & Parr, Eq. (21).

Properties:

Requires: (None)

Forbids: (None)

Allow multiple: no

Default:

elec-ex-corr gga-PBE

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