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. 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
gga-x-2d-pbe : Perdew, Burke & Ernzerhof in 2D
gga-x-airy : Constantin et al based on the Airy gas
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-b88 : Becke 88
gga-x-bayesian : Bayesian best fit for the enhancement factor
gga-x-bpccac : BPCCAC (GRAC for the energy)
gga-x-c09x : C09x to be used with the VdW of Rutgers-Chalmers
gga-x-dk87-r1 : dePristo & Kress 87 version R1
gga-x-dk87-r2 : dePristo & Kress 87 version R2
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-herman : Herman Xalphabeta GGA
gga-x-hjs-b88 : HJS screened exchange B88 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 exchange GGA functionals
gga-x-kt1 : Keal and Tozer, version 1
gga-x-lag : Local Airy Gas
gga-x-lb : van Leeuwen & Baerends
gga-x-lbm : van Leeuwen & Baerends modified
gga-x-lg93 : Lacks & Gordon 93
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-ol2 : Exchange form based on Ou-Yang and Levy v.2
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-jsjr : Reparametrized PBE by Pedroza, Silva & Capelle
gga-x-pbe-r : Revised PBE from Zhang & Yang
gga-x-pbe-sol : Perdew, Burke & Ernzerhof SOL
gga-x-pbea : Madsen 07
gga-x-pbek1-vdw : Reparametrized PBE for vdW
gga-x-pw86 : Perdew & Wang 86
gga-x-pw91 : Perdew & Wang 91
gga-x-rge2 : Regularized PBE
gga-x-rpbe : Hammer, Hansen, and Nørskov
gga-x-rpw86 : Refitted Perdew & Wang 86
gga-x-sogga : Second-order generalized gradient approximation
gga-x-sogga11 : Second-order generalized gradient approximation 2011
gga-x-ssb : Swarta, Sola and Bickelhaupt
gga-x-ssb-d : Swarta, Sola and Bickelhaupt dispersion
gga-x-ssb-sw : Swarta, Sola and Bickelhaupt correction to 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
lda-x : Slater exchange
lda-x-1d : Exchange in 1D
lda-x-2d : Slater exchange
mgga-x-2d-prhg07 : Pittalis-Rasanen-Helbig-Gross 2007
mgga-x-2d-prhg07-prp10: PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
mgga-x-bj06 : Becke & Johnson 06
mgga-x-br89 : Becke-Roussel 89
mgga-x-gvt4 : GVT4 (X part of VSXC)
mgga-x-lta : Local tau approximation
mgga-x-m05 : M05 functional of Minnesota
mgga-x-m05-2x : M05-2X functional of Minnesota
mgga-x-m06 : M06 functional of Minnesota
mgga-x-m06-2x : M06-2X functional of Minnesota
mgga-x-m06-hf : M06-HF functional of Minnesota
mgga-x-m06-l : M06-Local functional of Minnesota
mgga-x-m08-hx : M08-HX functional of Minnesota
mgga-x-m08-so : M08-SO functional of Minnesota
mgga-x-pkzb : Perdew, Kurth, Zupan, and Blaha
mgga-x-revtpss : revised Tao, Perdew, Staroverov & Scuseria
mgga-x-rpp09 : Rasanen, Pittalis & Proetto 09
mgga-x-tau-hcth : tau-HCTH
mgga-x-tb09 : Tran & Blaha 09
mgga-x-tpss : Tao, Perdew, Staroverov & Scuseria,

<funcC> is one of:

gga-c-am05 : Armiento & Mattsson 05
gga-c-apbe : mu fixed from the semiclassical neutral atom
gga-c-ft97 : Filatov & Thiel correlation
gga-c-lm : Langreth & Mehl
gga-c-lyp : Lee, Yang & Parr
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-xalpha: one-parameter progressive functional (Xalpha version)
gga-c-optc : Optimized correlation functional of Cohen and Handy
gga-c-p86 : Perdew 86
gga-c-pbe : Perdew, Burke & Ernzerhof
gga-c-pbe-jrgx : Reparametrized PBE by Pedroza, Silva & Capelle
gga-c-pbe-sol : Perdew, Burke & Ernzerhof SOL
gga-c-pw91 : Perdew & Wang 91
gga-c-revtca : Tognetti, Cortona, Adamo (revised)
gga-c-rge2 : Regularized PBE
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-tca : Tognetti, Cortona, Adamo
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
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-gl : Gunnarson & Lundqvist
lda-c-gombas : Gombas
lda-c-hl : Hedin & Lundqvist
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-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-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-wigner : Wigner
lda-c-xalpha : Slater's Xalpha
mgga-c-bc95 : Becke correlation 95
mgga-c-m05 : M05 functional of Minnesota
mgga-c-m05-2x : M05-2X functional of Minnesota
mgga-c-m06 : M06 functional of Minnesota
mgga-c-m06-2x : M06-2X functional of Minnesota
mgga-c-m06-hf : M06-HF functional of Minnesota
mgga-c-m06-l : M06-Local functional of Minnesota
mgga-c-pkzb : Perdew, Kurth, Zupan, and Blaha
mgga-c-tpss : Tao, Perdew, Staroverov & Scuseria
mgga-c-vsxc : VSXC (correlation part),

and <funcXC> is one of:

gga-xc-b97 : Becke 97
gga-xc-b97-1 : Becke 97-1
gga-xc-b97-2 : Becke 97-2
gga-xc-b97-3 : Becke 97-3
gga-xc-b97-d : Becke 97-D
gga-xc-b97-gga1 : Becke 97 GGA-1
gga-xc-b97-k : Boese-Martin for Kinetics
gga-xc-edf1 : EDF1
gga-xc-hcth-120 : HCTH/120
gga-xc-hcth-147 : HCTH/147
gga-xc-hcth-407 : HCTH/407
gga-xc-hcth-407p : HCTH/407+
gga-xc-hcth-93 : HCTH/93
gga-xc-hcth-a : HCTH-A
gga-xc-hcth-p14 : HCTH p=1/4
gga-xc-hcth-p76 : HCTH p=1/4
gga-xc-kt2 : Keal and Tozer, version 2
gga-xc-mohlyp : Functional for organometallic chemistry
gga-xc-mohlyp2 : Functional for barrier heights
gga-xc-mpwlyp1w : mPWLYP1w
gga-xc-pbe1w : PBE1W
gga-xc-pbelyp1w : PBELYP1W
gga-xc-sb98-1a : SB98 (1a)
gga-xc-sb98-1b : SB98 (1b)
gga-xc-sb98-1c : SB98 (1c)
gga-xc-sb98-2a : SB98 (2a)
gga-xc-sb98-2b : SB98 (2b)
gga-xc-sb98-2c : SB98 (2c)
gga-xc-th-fc : Tozer and Handy v. FC
gga-xc-th-fcfo : Tozer and Handy v. FCFO
gga-xc-th-fco : Tozer and Handy v. FCO
gga-xc-th-fl : Tozer and Handy v. FL
gga-xc-th1 : Tozer and Handy v. 1
gga-xc-th2 : Tozer and Handy v. 2
gga-xc-th3 : Tozer and Handy v. 3
gga-xc-th4 : Tozer and Handy v. 4
gga-xc-xlyp : XLYP
hyb-gga-xc-b1lyp : B1LYP
hyb-gga-xc-b1pw91 : B1PW91
hyb-gga-xc-b1wc : B1WC
hyb-gga-xc-b3lyp : B3LYP
hyb-gga-xc-b3p86 : B3P86
hyb-gga-xc-b3pw91 : The original (ACM, B3PW91) hybrid of Becke
hyb-gga-xc-b97 : Becke 97
hyb-gga-xc-b97-1 : Becke 97-1
hyb-gga-xc-b97-2 : Becke 97-2
hyb-gga-xc-b97-3 : Becke 97-3
hyb-gga-xc-b97-k : Boese-Martin for Kinetics
hyb-gga-xc-bhandh : BHandH
hyb-gga-xc-bhandhlyp : BHandHLYP
hyb-gga-xc-cam-b3lyp : CAM version of B3LYP
hyb-gga-xc-hjs-b88 : HJS hybrid screened exchange B88 version
hyb-gga-xc-hjs-b97x : HJS hybrid screened exchange B97x version
hyb-gga-xc-hjs-pbe : HJS hybrid screened exchange PBE version
hyb-gga-xc-hjs-pbe-sol : HJS hybrid screened exchange PBE_SOL version
hyb-gga-xc-hse03 : HSE03
hyb-gga-xc-hse06 : HSE06
hyb-gga-xc-mb3lyp-rc04 : B3LYP with RC04 LDA
hyb-gga-xc-mpw1k : mPW1K
hyb-gga-xc-mpw1pw : mPW1PW
hyb-gga-xc-mpw3lyp : MPW3LYP
hyb-gga-xc-mpw3pw : MPW3PW of Adamo & Barone
hyb-gga-xc-o3lyp : O3LYP
hyb-gga-xc-pbeh : PBEH (PBE0)
hyb-gga-xc-sb98-1a : SB98 (1a)
hyb-gga-xc-sb98-1b : SB98 (1b)
hyb-gga-xc-sb98-1c : SB98 (1c)
hyb-gga-xc-sb98-2a : SB98 (2a)
hyb-gga-xc-sb98-2b : SB98 (2b)
hyb-gga-xc-sb98-2c : SB98 (2c)
hyb-gga-xc-tuned-cam-b3lyp: CAM version of B3LYP
hyb-gga-xc-x3lyp : X3LYP
hyb-mgga-xc-b86b95 : Mixture of B86 with BC95
hyb-mgga-xc-b88b95 : Mixture of B88 with BC95 (B1B95)
hyb-mgga-xc-bb1k : Mixture of B88 with BC95 from Zhao and Truhlar
hyb-mgga-xc-m05 : M05 functional of Minnesota
hyb-mgga-xc-m05-2x : M05-2X functional of Minnesota
hyb-mgga-xc-m06 : M06 functional of Minnesota
hyb-mgga-xc-m06-2x : M06-2X functional of Minnesota
hyb-mgga-xc-m06-hf : M06-HF functional of Minnesota
hyb-mgga-xc-mpw1b95 : Mixture of mPW91 with BC95 from Zhao and Truhlar
hyb-mgga-xc-mpwb1k : Mixture of mPW91 with BC95 for kinetics
hyb-mgga-xc-pw86b95 : Mixture of PW86 with BC95
hyb-mgga-xc-x1b95 : Mixture of X with BC95
hyb-mgga-xc-xb1k : Mixture of X with BC95 for kinetics
lda-xc-teter93 : Teter 93.

Properties:

Requires: (None)

Forbids: (None)

Allow multiple: no

Default:

elec-ex-corr gga-PBE

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