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elec-ex-corr

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. 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-bayesian : Bayesian best fit for the enhancement factor
  • gga-x-bgcp : Burke, Cancio, Gould, and Pittalis
  • 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-dk87-r1 : dePristo & Kress 87 version R1
  • gga-x-dk87-r2 : dePristo & Kress 87 version R2
  • gga-x-ev93 : Engel and Vosko
  • 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 : GAM functional from Minnesota
  • 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 exchange GGA functionals
  • gga-x-kt1 : 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-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 to be used with gga_c_n12
  • 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-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-pw86 : Perdew & Wang 86
  • gga-x-pw91 : Perdew & Wang 91
  • gga-x-q2d : Chiodo et al
  • gga-x-rge2 : Regularized PBE
  • gga-x-rpbe : Hammer, Hansen, and Norskov
  • gga-x-rpw86 : Refitted Perdew & Wang 86
  • gga-x-sfat : Short-range recipe for exchange GGA functionals - Yukawa
  • 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-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-n12-sx : Worker for hyb_gga_x_n12_sx
  • hyb-gga-x-sogga11-x : Hybrid based on SOGGA11 form
  • hyb-mgga-x-dldf : Dispersionless Density Functional
  • hyb-mgga-x-mn12-sx : Minnesota MN12-SX hybrid functional
  • hyb-mgga-x-mn15 : Minnesota MN15 hybrid functional
  • hyb-mgga-x-ms2h : MS2 hybrid exchange of Sun, et al
  • hyb-mgga-x-mvsh : MVSh hybrid exchange functional
  • hyb-mgga-x-scan0 : SCAN hybrid (SCAN0)
  • 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-bloc : functional with balanced localization
  • mgga-x-br89 : Becke-Roussel 89
  • mgga-x-gvt4 : GVT4 (X part of VSXC)
  • mgga-x-lta : Local tau approximation
  • mgga-x-m05 : Worker for hyb_mgga_xc_m05
  • mgga-x-m05-2x : Worker for hyb_mgga_xc_m05_2x
  • mgga-x-m06 : Worker for hyb_mgga_xc_m06
  • mgga-x-m06-2x : Worker for hyb_mgga_m06_2x
  • mgga-x-m06-hf : Worker for hyb_mgga_xc_m06_hf
  • mgga-x-m06-l : Minnesota M06-L functional
  • mgga-x-m08-hx : Worker for hyb_mgga_x_m08_hx
  • mgga-x-m08-so : Worker for hyb_mgga_x_m08_so
  • mgga-x-m11 : Worker for hyb_mgga_xc_m11
  • mgga-x-m11-l : Minnesota M11-L exchange functional
  • mgga-x-mbeef : mBEEF exchange
  • mgga-x-mbeefvdw : mBEEF-vdW exchange
  • 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 functional
  • mgga-x-mn15-l : Minnesota MN15-L 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-mvs : MVS exchange of Sun, Perdew, and Ruzsinszky
  • 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-scan : SCAN exchange of Sun, Ruzsinszky, and Perdew
  • 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-bgcp : Burke, Cancio, Gould, and Pittalis
  • gga-c-ft97 : Filatov & Thiel correlation
  • gga-c-gam : GAM functional from Minnesota
  • gga-c-hcth-a : HCTH-A
  • gga-c-lm : Langreth & Mehl
  • gga-c-lyp : Lee, Yang & Parr
  • gga-c-n12 : Minnesota N12 functional
  • gga-c-n12-sx : Minnesota N12-SX 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-pbe : Perdew, Burke & Ernzerhof
  • gga-c-pbe-jrgx : Reparametrized PBE by Pedroza, Silva & Capelle
  • gga-c-pbe-sol : Perdew, Burke & Ernzerhof SOL
  • 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-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
  • gga-c-zpbeint : spin-dependent gradient correction to PBEint
  • gga-c-zpbesol : spin-dependent gradient 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-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-cc06 : Cancio and Chou 2006
  • mgga-c-cs : Colle and Salvetti
  • mgga-c-dldf : Dispersionless Density Functional
  • mgga-c-m05 : Worker for hyb_mgga_xc_m05
  • mgga-c-m05-2x : Worker for hyb_mgga_xc_m05_2x
  • mgga-c-m06 : Worker for hyb_mgga_xc_m06
  • mgga-c-m06-2x : Worker for hyb_mgga_xc_m06_2x
  • mgga-c-m06-hf : Worker for hyb_mgga_xc_m06_hf
  • mgga-c-m06-l : Minnesota M06-L functional
  • mgga-c-m08-hx : Worker for hyb_mgga_xc_m08_hx
  • mgga-c-m08-so : Worker for hyb_mgga_xc_m08_so
  • mgga-c-m11 : Worker for hyb_mgga_xc_m11
  • mgga-c-m11-l : Minnesota M11-L correlation functional
  • mgga-c-mn12-l : Minnesota MN12-L correlation functional
  • mgga-c-mn12-sx : Worker for hyb_mgga_xc_mn12_sx
  • 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-revtpss : revised TPSS correlation
  • mgga-c-scan : SCAN correlation of Sun, Ruzsinszky, and Perdew
  • mgga-c-tpss : Tao, Perdew, Staroverov & Scuseria
  • mgga-c-tpssloc : Semilocal dynamical correlation
  • mgga-c-vsxc : VSXC (correlation part),

and <funcXC> is one of:

  • gga-b97-d : Becke 97-D
  • gga-b97-gga1 : Becke 97 GGA-1
  • 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-kt2 : Keal and Tozer, version 2
  • gga-mohlyp : Functional for organometallic chemistry
  • gga-mohlyp2 : Functional for barrier heights
  • gga-mpwlyp1w : mPWLYP1w
  • gga-oblyp-d : oBLYP-D functional of Goerigk and Grimme
  • gga-opbe-d : oBLYP-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-b1lyp : B1LYP
  • hyb-gga-b1pw91 : B1PW91
  • hyb-gga-b1wc : B1WC
  • hyb-gga-b3lyp : B3LYP
  • hyb-gga-b3lyp5 : B3LYP with VWN functional 5 instead of RPA
  • hyb-gga-b3lyps : B3LYP*
  • hyb-gga-b3p86 : B3P86
  • hyb-gga-b3pw91 : The original (ACM, B3PW91) hybrid of Becke
  • 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
  • hyb-gga-bhandhlyp : BHandHLYP
  • hyb-gga-cam-b3lyp : CAM version of B3LYP
  • hyb-gga-camy-b3lyp : CAMY version of B3LYP
  • hyb-gga-camy-blyp : CAMY version of BLYP
  • hyb-gga-cap0 : Correct Asymptotic Potential hybrid
  • hyb-gga-edf2 : EDF2
  • 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-hse03 : HSE03
  • hyb-gga-hse06 : HSE06
  • hyb-gga-lc-vv10 : Vydrov and Van Voorhis
  • hyb-gga-lcy-blyp : LCY version of BLYP
  • hyb-gga-lcy-pbe : LCY version of PBE
  • hyb-gga-lrc-wpbe : LRC-wPBE
  • hyb-gga-lrc-wpbeh : LRC-wPBEh
  • hyb-gga-mb3lyp-rc04 : B3LYP with RC04 LDA
  • hyb-gga-mpw1k : mPW1K
  • 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-pbe0-13 : PBE0-1/3
  • hyb-gga-pbeh : PBEH (PBE0)
  • 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 : wB97D range-separated functional
  • hyb-gga-wb97x-v : wB97X range-separated functional
  • hyb-gga-x3lyp : X3LYP
  • hyb-mgga-b86b95 : Mixture of B86 with BC95
  • hyb-mgga-b88b95 : Mixture of B88 with BC95 (B1B95)
  • hyb-mgga-bb1k : Mixture of B88 with BC95 from Zhao and Truhlar
  • hyb-mgga-m05 : Minnesota M05 functional
  • hyb-mgga-m05-2x : Minnesota M05-2X functional
  • hyb-mgga-m06 : Minnesota M06 functional
  • hyb-mgga-m06-2x : Minnesota M06-2X functional
  • hyb-mgga-m06-hf : Minnesota M06-HF functional
  • hyb-mgga-m08-hx : Minnesota M08-HX hybrid functional
  • hyb-mgga-m08-so : Minnesota M08-SO hybrid functional
  • hyb-mgga-m11 : Minnesota M11 hybrid functional
  • hyb-mgga-mpw1b95 : Mixture of mPW91 with BC95 from Zhao and Truhlar
  • hyb-mgga-mpwb1k : Mixture of mPW91 with BC95 for kinetics
  • 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-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-ksdt : Karasiev, Sjostrom, Dufty & Trickey
  • lda-teter93 : Teter 93
  • lda-zlp : Zhao, Levy & Parr, Eq. (20)
  • mgga-b97m-v : B97M-V exchange-correlation functional
  • mgga-otpss-d : oTPSS-D functional of Goerigk and Grimme
  • mgga-tpsslyp1w : TPSSLYP1W
  • 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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