main/doxygen_doc/functionals__list_8F90_source.html

! Note: this file is generated automatically by scripts/mk_functionals_list.pl

!

!%Variable XCFunctional

!%Type integer

!%Section Hamiltonian::XC

!%Description

!% Defines the exchange and correlation functionals to be used,

!% specified as a sum of an exchange functional and a

!% correlation functional, or a single exchange-correlation functional

!% (<i>e.g.</i> <tt>hyb_gga_xc_pbeh</tt>). For more information on the functionals, see

!% <a href=https://libxc.gitlab.io/functionals/libxc-6.2.2/>

!% Libxc documentation</a>. The list provided here is from libxc 6.2.2; if you have

!% linked against a different libxc version, you may have a somewhat different set

!% of available functionals. Note that kinetic-energy functionals are not supported.

!%

!% The default functional will be selected by Octopus to be consistent

!% with the pseudopotentials you are using. If you are not using

!% pseudopotentials, Octopus cannot determine the functional used to

!% generate the pseudopotential, or the pseudopotential functionals

!% are inconsistent, Octopus will use the following defaults:

!%

!% <br>1D: <tt>lda_x_1d_soft + lda_c_1d_csc</tt>

!% <br>2D: <tt>lda_x_2d + lda_c_2d_amgb</tt>

!% <br>3D: <tt>lda_x + lda_c_pz_mod</tt>

!%Option lda_x               1

!% Slater exchange

!%Option lda_c_wigner               2000

!% Wigner

!%Option lda_c_rpa               3000

!% Random Phase Approximation (RPA)

!%Option lda_c_hl               4000

!% Hedin & Lundqvist

!%Option lda_c_gl               5000

!% Gunnarson & Lundqvist

!%Option lda_c_xalpha               6000

!% Slater`s Xalpha

!%Option lda_c_vwn               7000

!% Vosko, Wilk & Nusair (VWN5)

!%Option lda_c_vwn_rpa               8000

!% Vosko, Wilk & Nusair (VWN5_RPA)

!%Option lda_c_pz               9000

!% Perdew & Zunger

!%Option lda_c_pz_mod               10000

!% Perdew & Zunger (Modified)

!%Option lda_c_ob_pz               11000

!% Ortiz & Ballone (PZ parametrization)

!%Option lda_c_pw               12000

!% Perdew & Wang

!%Option lda_c_pw_mod               13000

!% Perdew & Wang (modified)

!%Option lda_c_ob_pw               14000

!% Ortiz & Ballone (PW parametrization)

!%Option lda_c_2d_amgb               15000

!% AMGB (for 2D systems)

!%Option lda_c_2d_prm               16000

!% PRM (for 2D systems)

!%Option lda_c_vbh               17000

!% von Barth & Hedin

!%Option lda_c_1d_csc               18000

!% Casula, Sorella & Senatore

!%Option lda_x_2d               19

!% Slater exchange

!%Option lda_xc_teter93               20000

!% Teter 93

!%Option lda_x_1d_soft               21

!% Exchange in 1D for an soft-Coulomb interaction

!%Option lda_c_ml1               22000

!% Modified LSD (version 1) of Proynov and Salahub

!%Option lda_c_ml2               23000

!% Modified LSD (version 2) of Proynov and Salahub

!%Option lda_c_gombas               24000

!% Gombas

!%Option lda_c_pw_rpa               25000

!% Perdew & Wang (fit to the RPA energy)

!%Option lda_c_1d_loos               26000

!% P-F Loos correlation LDA

!%Option lda_c_rc04               27000

!% Ragot-Cortona

!%Option lda_c_vwn_1               28000

!% Vosko, Wilk & Nusair (VWN1)

!%Option lda_c_vwn_2               29000

!% Vosko, Wilk & Nusair (VWN2)

!%Option lda_c_vwn_3               30000

!% Vosko, Wilk & Nusair (VWN3)

!%Option lda_c_vwn_4               31000

!% Vosko, Wilk & Nusair (VWN4)

!%Option gga_x_gam               32

!% Minnesota GAM exhange functional

!%Option gga_c_gam               33000

!% Minnesota GAM correlation functional

!%Option gga_x_hcth_a               34

!% HCTH-A

!%Option gga_x_ev93               35

!% Engel and Vosko

!%Option hyb_mgga_x_dldf               36

!% Dispersionless Density Functional

!%Option mgga_c_dldf               37000

!% Dispersionless Density Functional

!%Option gga_x_bcgp               38

!% Burke, Cancio, Gould, and Pittalis

!%Option gga_c_acgga               39000

!% acGGA, asymptotically corrected GGA correlation

!%Option gga_x_lambda_oc2_n               40

!% lambda_OC2(N) version of PBE

!%Option gga_x_b86_r               41

!% Revised Becke 86 with modified gradient correction

!%Option mgga_xc_zlp               42000

!% Zhao, Levy & Parr, Eq. (21)

!%Option lda_xc_zlp               43000

!% Zhao, Levy & Parr, Eq. (20)

!%Option gga_x_lambda_ch_n               44

!% lambda_CH(N) version of PBE

!%Option gga_x_lambda_lo_n               45

!% lambda_LO(N) version of PBE

!%Option gga_x_hjs_b88_v2               46

!% HJS screened exchange B88 corrected version

!%Option gga_c_q2d               47000

!% Chiodo et al

!%Option gga_x_q2d               48

!% Chiodo et al

!%Option gga_x_pbe_mol               49

!% Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

!%Option gga_x_ak13               56

!% Armiento & Kuemmel 2013

!%Option gga_x_lv_rpw86               58

!% Berland and Hyldgaard

!%Option gga_x_pbe_tca               59

!% PBE revised by Tognetti et al

!%Option gga_x_pbeint               60

!% PBE for hybrid interfaces

!%Option gga_c_zpbeint               61000

!% spin-dependent gradient correction to PBEint

!%Option gga_c_pbeint               62000

!% PBE for hybrid interfaces

!%Option gga_c_zpbesol               63000

!% spin-dependent gradient correction to PBEsol

!%Option mgga_xc_otpss_d               64000

!% oTPSS-D functional of Goerigk and Grimme

!%Option gga_xc_opbe_d               65000

!% oPBE-D functional of Goerigk and Grimme

!%Option gga_xc_opwlyp_d               66000

!% oPWLYP-D functional of Goerigk and Grimme

!%Option gga_xc_oblyp_d               67000

!% oBLYP-D functional of Goerigk and Grimme

!%Option gga_x_vmt84_ge               68

!% VMT{8,4} with constraint satisfaction with mu = mu_GE

!%Option gga_x_vmt84_pbe               69

!% VMT{8,4} with constraint satisfaction with mu = mu_PBE

!%Option gga_x_vmt_ge               70

!% Vela, Medel, and Trickey with mu = mu_GE

!%Option gga_x_vmt_pbe               71

!% Vela, Medel, and Trickey with mu = mu_PBE

!%Option mgga_c_cs               72000

!% Colle and Salvetti

!%Option mgga_c_mn12_sx               73000

!% Minnesota MN12-SX correlation functional

!%Option mgga_c_mn12_l               74000

!% Minnesota MN12-L correlation functional

!%Option mgga_c_m11_l               75000

!% Minnesota M11-L correlation functional

!%Option mgga_c_m11               76000

!% Minnesota M11 correlation functional

!%Option mgga_c_m08_so               77000

!% Minnesota M08-SO correlation functional

!%Option mgga_c_m08_hx               78000

!% Minnesota M08 correlation functional

!%Option gga_c_n12_sx               79000

!% Minnesota N12-SX correlation functional

!%Option gga_c_n12               80000

!% Minnesota N12 correlation functional

!%Option hyb_gga_x_n12_sx               81

!% Minnesota N12-SX exchange functional

!%Option gga_x_n12               82

!% Minnesota N12 exchange functional

!%Option gga_c_regtpss               83000

!% regularized TPSS correlation

!%Option gga_c_op_xalpha               84000

!% one-parameter progressive functional (Xalpha version)

!%Option gga_c_op_g96               85000

!% one-parameter progressive functional (G96 version)

!%Option gga_c_op_pbe               86000

!% one-parameter progressive functional (PBE version)

!%Option gga_c_op_b88               87000

!% one-parameter progressive functional (B88 version)

!%Option gga_c_ft97               88000

!% Filatov & Thiel correlation

!%Option gga_c_spbe               89000

!% PBE correlation to be used with the SSB exchange

!%Option gga_x_ssb_sw               90

!% Swart, Sola and Bickelhaupt correction to PBE

!%Option gga_x_ssb               91

!% Swart, Sola and Bickelhaupt

!%Option gga_x_ssb_d               92

!% Swart, Sola and Bickelhaupt dispersion

!%Option gga_xc_hcth_407p               93000

!% HCTH/407+

!%Option gga_xc_hcth_p76               94000

!% HCTH p=7/6

!%Option gga_xc_hcth_p14               95000

!% HCTH p=1/4

!%Option gga_xc_b97_gga1               96000

!% Becke 97 GGA-1

!%Option gga_c_hcth_a               97000

!% HCTH-A

!%Option gga_x_bpccac               98

!% BPCCAC (GRAC for the energy)

!%Option gga_c_revtca               99000

!% Tognetti, Cortona, Adamo (revised)

!%Option gga_c_tca               100000

!% Tognetti, Cortona, Adamo

!%Option gga_x_pbe               101

!% Perdew, Burke & Ernzerhof

!%Option gga_x_pbe_r               102

!% Revised PBE from Zhang & Yang

!%Option gga_x_b86               103

!% Becke 86

!%Option gga_x_b86_mgc               105

!% Becke 86 with modified gradient correction

!%Option gga_x_b88               106

!% Becke 88

!%Option gga_x_g96               107

!% Gill 96

!%Option gga_x_pw86               108

!% Perdew & Wang 86

!%Option gga_x_pw91               109

!% Perdew & Wang 91

!%Option gga_x_optx               110

!% Handy & Cohen OPTX 01

!%Option gga_x_dk87_r1               111

!% dePristo & Kress 87 version R1

!%Option gga_x_dk87_r2               112

!% dePristo & Kress 87 version R2

!%Option gga_x_lg93               113

!% Lacks & Gordon 93

!%Option gga_x_ft97_a               114

!% Filatov & Thiel 97 (version A)

!%Option gga_x_ft97_b               115

!% Filatov & Thiel 97 (version B)

!%Option gga_x_pbe_sol               116

!% Perdew, Burke & Ernzerhof SOL

!%Option gga_x_rpbe               117

!% Hammer, Hansen, and Norskov

!%Option gga_x_wc               118

!% Wu & Cohen

!%Option gga_x_mpw91               119

!% mPW91 of Adamo & Barone

!%Option gga_x_am05               120

!% Armiento & Mattsson 05

!%Option gga_x_pbea               121

!% Madsen 07

!%Option gga_x_mpbe               122

!% Adamo & Barone modification to PBE

!%Option gga_x_xpbe               123

!% Extended PBE by Xu & Goddard III

!%Option gga_x_2d_b86_mgc               124

!% Becke 86 with modified gradient correction for 2D

!%Option gga_x_bayesian               125

!% Bayesian best fit for the enhancement factor

!%Option gga_x_pbe_jsjr               126

!% Reparametrized PBE by Pedroza, Silva & Capelle

!%Option gga_x_2d_b88               127

!% Becke 88 in 2D

!%Option gga_x_2d_b86               128

!% Becke 86 in 2D

!%Option gga_x_2d_pbe               129

!% Perdew, Burke & Ernzerhof in 2D

!%Option gga_c_pbe               130000

!% Perdew, Burke & Ernzerhof

!%Option gga_c_lyp               131000

!% Lee, Yang & Parr

!%Option gga_c_p86               132000

!% Perdew 86

!%Option gga_c_pbe_sol               133000

!% Perdew, Burke & Ernzerhof SOL

!%Option gga_c_pw91               134000

!% Perdew & Wang 91

!%Option gga_c_am05               135000

!% Armiento & Mattsson 05

!%Option gga_c_xpbe               136000

!% Extended PBE by Xu & Goddard III

!%Option gga_c_lm               137000

!% Langreth & Mehl

!%Option gga_c_pbe_jrgx               138000

!% Reparametrized PBE by Pedroza, Silva & Capelle

!%Option gga_x_optb88_vdw               139

!% opt-Becke 88 for vdW

!%Option gga_x_pbek1_vdw               140

!% Reparametrized PBE for vdW

!%Option gga_x_optpbe_vdw               141

!% Reparametrized PBE for vdW

!%Option gga_x_rge2               142

!% Regularized PBE

!%Option gga_c_rge2               143000

!% Regularized PBE

!%Option gga_x_rpw86               144

!% Refitted Perdew & Wang 86

!%Option gga_x_kt1               145

!% Exchange part of Keal and Tozer version 1

!%Option gga_xc_kt2               146000

!% Keal and Tozer, version 2

!%Option gga_c_wl               147000

!% Wilson & Levy

!%Option gga_c_wi               148000

!% Wilson & Ivanov

!%Option gga_x_mb88               149

!% Modified Becke 88 for proton transfer

!%Option gga_x_sogga               150

!% Second-order generalized gradient approximation

!%Option gga_x_sogga11               151

!% Second-order generalized gradient approximation 2011

!%Option gga_c_sogga11               152000

!% Second-order generalized gradient approximation 2011

!%Option gga_c_wi0               153000

!% Wilson & Ivanov initial version

!%Option gga_xc_th1               154000

!% Tozer and Handy v. 1

!%Option gga_xc_th2               155000

!% Tozer and Handy v. 2

!%Option gga_xc_th3               156000

!% Tozer and Handy v. 3

!%Option gga_xc_th4               157000

!% Tozer and Handy v. 4

!%Option gga_x_c09x               158

!% C09x to be used with the VdW of Rutgers-Chalmers

!%Option gga_c_sogga11_x               159000

!% To be used with HYB_GGA_X_SOGGA11_X

!%Option gga_x_lb               160

!% van Leeuwen & Baerends

!%Option gga_xc_hcth_93               161000

!% HCTH/93

!%Option gga_xc_hcth_120               162000

!% HCTH/120

!%Option gga_xc_hcth_147               163000

!% HCTH/147

!%Option gga_xc_hcth_407               164000

!% HCTH/407

!%Option gga_xc_edf1               165000

!% EDF1

!%Option gga_xc_xlyp               166000

!% XLYP

!%Option gga_xc_kt1               167000

!% Keal and Tozer, version 1

!%Option gga_x_lspbe               168

!% lsPBE, a PW91-like modification of PBE exchange

!%Option gga_x_lsrpbe               169

!% lsRPBE, a PW91-like modification of RPBE

!%Option gga_xc_b97_d               170000

!% Becke 97-D

!%Option gga_x_optb86b_vdw               171

!% Becke 86 reoptimized for use with vdW functional of Dion et al

!%Option mgga_c_revm11               172000

!% Revised Minnesota M11 correlation functional

!%Option gga_xc_pbe1w               173000

!% PBE1W

!%Option gga_xc_mpwlyp1w               174000

!% mPWLYP1w

!%Option gga_xc_pbelyp1w               175000

!% PBELYP1W

!%Option gga_c_acggap               176000

!% acGGA+, asymptotically corrected GGA correlation+

!%Option hyb_lda_xc_lda0               177000

!% LDA hybrid exchange (LDA0)

!%Option hyb_lda_xc_cam_lda0               178000

!% CAM version of LDA0

!%Option gga_x_b88_6311g               179

!% Becke 88 reoptimized with the 6-311G** basis set

!%Option gga_x_ncap               180

!% Nearly correct asymptotic potential

!%Option gga_xc_ncap               181000

!% NCAP exchange + P86 correlation

!%Option gga_x_lbm               182

!% van Leeuwen & Baerends modified

!%Option gga_x_ol2               183

!% Exchange form based on Ou-Yang and Levy v.2

!%Option gga_x_apbe               184

!% mu fixed from the semiclassical neutral atom

!%Option gga_c_apbe               186000

!% mu fixed from the semiclassical neutral atom

!%Option gga_x_htbs               191

!% Haas, Tran, Blaha, and Schwarz

!%Option gga_x_airy               192

!% Constantin et al based on the Airy gas

!%Option gga_x_lag               193

!% Local Airy Gas

!%Option gga_xc_mohlyp               194000

!% Functional for organometallic chemistry

!%Option gga_xc_mohlyp2               195000

!% Functional for barrier heights

!%Option gga_xc_th_fl               196000

!% Tozer and Handy v. FL

!%Option gga_xc_th_fc               197000

!% Tozer and Handy v. FC

!%Option gga_xc_th_fcfo               198000

!% Tozer and Handy v. FCFO

!%Option gga_xc_th_fco               199000

!% Tozer and Handy v. FCO

!%Option gga_c_optc               200000

!% Optimized correlation functional of Cohen and Handy

!%Option mgga_x_lta               201

!% Local tau approximation

!%Option mgga_x_tpss               202

!% Tao, Perdew, Staroverov & Scuseria

!%Option mgga_x_m06_l               203

!% Minnesota M06-L exchange functional

!%Option mgga_x_gvt4               204

!% GVT4 (X part of VSXC)

!%Option mgga_x_tau_hcth               205

!% tau-HCTH from Boese and Handy

!%Option mgga_x_br89               206

!% Becke-Roussel 89, gamma = 0.8

!%Option mgga_x_bj06               207

!% Becke & Johnson 06

!%Option mgga_x_tb09               208

!% Tran & Blaha 09

!%Option mgga_x_rpp09               209

!% Rasanen, Pittalis & Proetto 09

!%Option mgga_x_2d_prhg07               210

!% Pittalis-Rasanen-Helbig-Gross 2007

!%Option mgga_x_2d_prhg07_prp10               211

!% PRHG07 with Pittalis-Rasanen-Proetto 2010 correction

!%Option mgga_x_revtpss               212

!% revised Tao, Perdew, Staroverov & Scuseria

!%Option mgga_x_pkzb               213

!% Perdew, Kurth, Zupan, and Blaha

!%Option mgga_x_br89_1               214

!% Becke-Roussel 89, gamma = 1.0

!%Option gga_x_ecmv92               215

!% Engel, Chevary, Macdonald and Vosko

!%Option gga_c_pbe_vwn               216000

!% Perdew, Burke & Ernzerhof based on VWN correlation

!%Option gga_c_p86_ft               217000

!% Perdew 86 with more accurate value for ftilde

!%Option mgga_x_ms0               221

!% MS exchange of Sun, Xiao, and Ruzsinszky

!%Option mgga_x_ms1               222

!% MS1 exchange of Sun, et al

!%Option mgga_x_ms2               223

!% MS2 exchange of Sun, et al

!%Option hyb_mgga_x_ms2h               224

!% MS2 hybrid exchange of Sun, et al

!%Option mgga_x_th               225

!% Tsuneda and Hirao

!%Option mgga_x_m11_l               226

!% Minnesota M11-L exchange functional

!%Option mgga_x_mn12_l               227

!% Minnesota MN12-L exchange functional

!%Option mgga_x_ms2_rev               228

!% MS2 exchange of Sun, et al with revised value for c

!%Option mgga_xc_cc06               229000

!% Cancio and Chou 2006

!%Option mgga_x_mk00               230

!% Exchange for accurate virtual orbital energies

!%Option mgga_c_tpss               231000

!% Tao, Perdew, Staroverov & Scuseria

!%Option mgga_c_vsxc               232000

!% VSXC (correlation part)

!%Option mgga_c_m06_l               233000

!% Minnesota M06-L correlation functional

!%Option mgga_c_m06_hf               234000

!% Minnesota M06-HF correlation functional

!%Option mgga_c_m06               235000

!% Minnesota M06 correlation functional

!%Option mgga_c_m06_2x               236000

!% Minnesota M06-2X correlation functional

!%Option mgga_c_m05               237000

!% Minnesota M05 correlation functional

!%Option mgga_c_m05_2x               238000

!% Minnesota M05-2X correlation functional

!%Option mgga_c_pkzb               239000

!% Perdew, Kurth, Zupan, and Blaha

!%Option mgga_c_bc95               240000

!% Becke correlation 95

!%Option mgga_c_revtpss               241000

!% revised TPSS correlation

!%Option mgga_xc_tpsslyp1w               242000

!% TPSSLYP1W

!%Option mgga_x_mk00b               243

!% Exchange for accurate virtual orbital energies (v. B)

!%Option mgga_x_bloc               244

!% functional with balanced localization

!%Option mgga_x_modtpss               245

!% Modified Tao, Perdew, Staroverov & Scuseria

!%Option gga_c_pbeloc               246000

!% Semilocal dynamical correlation

!%Option mgga_c_tpssloc               247000

!% Semilocal dynamical correlation

!%Option hyb_mgga_x_mn12_sx               248

!% Minnesota MN12-SX hybrid exchange functional

!%Option mgga_x_mbeef               249

!% mBEEF exchange

!%Option mgga_x_mbeefvdw               250

!% mBEEF-vdW exchange

!%Option mgga_c_tm               251000

!% Tao and Mo 2016 correlation

!%Option gga_c_p86vwn               252000

!% Perdew 86 based on VWN5 correlation

!%Option gga_c_p86vwn_ft               253000

!% Perdew 86 based on VWN5 correlation, with more accurate value for ftilde

!%Option mgga_xc_b97m_v               254000

!% B97M-V exchange-correlation functional

!%Option gga_xc_vv10               255000

!% Vydrov and Van Voorhis

!%Option mgga_x_jk               256

!% Jemmer-Knowles meta-GGA exchange

!%Option mgga_x_mvs               257

!% MVS exchange of Sun, Perdew, and Ruzsinszky

!%Option gga_c_pbefe               258000

!% PBE for formation energies

!%Option lda_xc_ksdt               259000

!% Karasiev, Sjostrom, Dufty & Trickey

!%Option mgga_x_mn15_l               260

!% Minnesota MN15-L exchange functional

!%Option mgga_c_mn15_l               261000

!% Minnesota MN15-L correlation functional

!%Option gga_c_op_pw91               262000

!% one-parameter progressive functional (PW91 version)

!%Option mgga_x_scan               263

!% SCAN exchange of Sun, Ruzsinszky, and Perdew

!%Option hyb_mgga_x_scan0               264

!% SCAN hybrid exchange (SCAN0)

!%Option gga_x_pbefe               265

!% PBE for formation energies

!%Option hyb_gga_xc_b97_1p               266000

!% version of B97 by Cohen and Handy

!%Option mgga_c_scan               267000

!% SCAN correlation of Sun, Ruzsinszky, and Perdew

!%Option hyb_mgga_x_mn15               268

!% Minnesota MN15 hybrid exchange functional

!%Option mgga_c_mn15               269000

!% Minnesota MN15 correlation functional

!%Option gga_x_cap               270

!% Correct Asymptotic Potential

!%Option gga_x_eb88               271

!% Non-empirical (excogitated) B88 functional of Becke and Elliott

!%Option gga_c_pbe_mol               272000

!% Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

!%Option hyb_gga_xc_pbe_mol0               273000

!% PBEmol0

!%Option hyb_gga_xc_pbe_sol0               274000

!% PBEsol0

!%Option hyb_gga_xc_pbeb0               275000

!% PBEbeta0

!%Option hyb_gga_xc_pbe_molb0               276000

!% PBEmolbeta0

!%Option hyb_mgga_x_bmk               279

!% Boese-Martin for kinetics

!%Option gga_c_bmk               280000

!% Boese-Martin correlation for kinetics

!%Option gga_c_tau_hcth               281000

!% correlation part of tau-hcth

!%Option hyb_mgga_x_tau_hcth               282

!% Hybrid version of tau-HCTH

!%Option gga_c_hyb_tau_hcth               283000

!% correlation part of hyb-tau-hcth

!%Option mgga_x_b00               284

!% Becke 2000

!%Option gga_x_beefvdw               285

!% BEEF-vdW exchange

!%Option gga_xc_beefvdw               286000

!% BEEF-vdW exchange-correlation

!%Option lda_c_chachiyo               287000

!% Chachiyo simple 2 parameter correlation

!%Option mgga_xc_hle17               288000

!% high local exchange 2017

!%Option lda_c_lp96               289000

!% Liu-Parr correlation

!%Option hyb_gga_xc_pbe50               290000

!% PBE50

!%Option gga_x_pbetrans               291

!% Gradient-regulated connection-based correction for the PBE exchange

!%Option mgga_c_scan_rvv10               292000

!% SCAN + rVV10 correlation

!%Option mgga_x_revm06_l               293

!% Minnesota revM06-L exchange functional

!%Option mgga_c_revm06_l               294000

!% Minnesota revM06-L correlation functional

!%Option hyb_mgga_x_m08_hx               295

!% Minnesota M08-HX hybrid exchange functional

!%Option hyb_mgga_x_m08_so               296

!% Minnesota M08-SO hybrid exchange functional

!%Option hyb_mgga_x_m11               297

!% Minnesota M11 hybrid exchange functional

!%Option gga_x_chachiyo               298

!% Chachiyo exchange

!%Option mgga_x_rtpss               299

!% TPSS for surface adsorption

!%Option mgga_x_ms2b               300

!% MS2beta exchange of Furness and Sun

!%Option mgga_x_ms2bs               301

!% MS2beta* exchange of Furness and Sun

!%Option mgga_x_mvsb               302

!% MVSbeta exchange by Furness and Sun

!%Option mgga_x_mvsbs               303

!% MVSbeta* exchange by Furness and Sun

!%Option hyb_mgga_x_revm11               304

!% Revised Minnesota M11 hybrid exchange functional

!%Option hyb_mgga_x_revm06               305

!% Revised Minnesota M06 hybrid exchange functional

!%Option mgga_c_revm06               306000

!% Revised Minnesota M06 correlation functional

!%Option lda_c_chachiyo_mod               307000

!% Chachiyo simple 2 parameter correlation with modified spin scaling

!%Option lda_c_karasiev_mod               308000

!% Karasiev reparameterization of Chachiyo

!%Option gga_c_chachiyo               309000

!% Chachiyo simple GGA correlation

!%Option hyb_mgga_x_m06_sx               310

!% Minnesota M06-SX short-range hybrid exchange functional

!%Option mgga_c_m06_sx               311000

!% Minnesota M06-SX correlation functional

!%Option gga_x_revssb_d               312

!% Revised Swart, Sola and Bickelhaupt dispersion

!%Option gga_c_ccdf               313000

!% ccDF: coupled-cluster motivated density functional

!%Option hyb_gga_xc_hflyp               314000

!% HF + LYP correlation

!%Option hyb_gga_xc_b3p86_nwchem               315000

!% B3P86, NWChem version

!%Option gga_x_pw91_mod               316

!% PW91, alternate version with more digits

!%Option lda_c_w20               317000

!% Xie, Wu, and Zhao interpolation ansatz without fitting parameters

!%Option lda_xc_corrksdt               318000

!% Corrected KSDT by Karasiev, Dufty and Trickey

!%Option mgga_x_ft98               319

!% Filatov and Thiel 1998 meta-GGA exchange

!%Option gga_x_pbe_mod               320

!% Perdew, Burke & Ernzerhof with less precise value for beta

!%Option gga_x_pbe_gaussian               321

!% Perdew, Burke & Ernzerhof with parameter values used in Gaussian

!%Option gga_c_pbe_gaussian               322000

!% Perdew, Burke & Ernzerhof with parameters from Gaussian

!%Option mgga_c_tpss_gaussian               323000

!% Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian

!%Option gga_x_ncapr               324

!% Nearly correct asymptotic potential revised

!%Option hyb_gga_xc_relpbe0               325000

!% relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds

!%Option gga_xc_b97_3c               327000

!% Becke 97-3c by Grimme et. al.

!%Option mgga_c_cc               387000

!% Self-interaction corrected correlation functional by Schmidt et al

!%Option mgga_c_ccalda               388000

!% Iso-orbital corrected LDA correlation by Lebeda et al

!%Option hyb_mgga_xc_br3p86               389000

!% BR3P86 hybrid meta-GGA from Neumann and Handy

!%Option hyb_gga_xc_case21               390000

!% CASE21: Constrained And Smoothed semi-Empirical 2021 functional

!%Option mgga_c_rregtm               391000

!% Revised regTM correlation by Jana et al

!%Option hyb_gga_xc_pbe_2x               392000

!% PBE-2X: PBE0 with 56% exact exchange

!%Option hyb_gga_xc_pbe38               393000

!% PBE38: PBE0 with 3/8 = 37.5% exact exchange

!%Option hyb_gga_xc_b3lyp3               394000

!% B3LYP with VWN functional 3 instead of RPA

!%Option hyb_gga_xc_cam_o3lyp               395000

!% CAM-O3LYP

!%Option hyb_mgga_xc_tpss0               396000

!% TPSS0 with 25% exact exchange

!%Option mgga_c_b94               397000

!% Becke 1994 meta-GGA correlation

!%Option hyb_mgga_xc_b94_hyb               398000

!% Becke 1994 hybrid meta-GGA

!%Option hyb_gga_xc_wb97x_d3               399000

!% wB97X-D3 range-separated functional

!%Option hyb_gga_xc_lc_blyp               400000

!% LC version of BLYP

!%Option hyb_gga_xc_b3pw91               401000

!% The original (ACM, B3PW91) hybrid of Becke

!%Option hyb_gga_xc_b3lyp               402000

!% B3LYP

!%Option hyb_gga_xc_b3p86               403000

!% B3P86

!%Option hyb_gga_xc_o3lyp               404000

!% O3LYP

!%Option hyb_gga_xc_mpw1k               405000

!% mPW1K

!%Option hyb_gga_xc_pbeh               406000

!% PBEH (PBE0)

!%Option hyb_gga_xc_b97               407000

!% Becke 97

!%Option hyb_gga_xc_b97_1               408000

!% Becke 97-1

!%Option hyb_gga_xc_apf               409000

!% APF hybrid functional

!%Option hyb_gga_xc_b97_2               410000

!% Becke 97-2

!%Option hyb_gga_xc_x3lyp               411000

!% X3LYP

!%Option hyb_gga_xc_b1wc               412000

!% B1WC

!%Option hyb_gga_xc_b97_k               413000

!% Boese-Martin for Kinetics

!%Option hyb_gga_xc_b97_3               414000

!% Becke 97-3

!%Option hyb_gga_xc_mpw3pw               415000

!% MPW3PW of Adamo & Barone

!%Option hyb_gga_xc_b1lyp               416000

!% B1LYP

!%Option hyb_gga_xc_b1pw91               417000

!% B1PW91

!%Option hyb_gga_xc_mpw1pw               418000

!% mPW1PW

!%Option hyb_gga_xc_mpw3lyp               419000

!% MPW3LYP

!%Option hyb_gga_xc_sb98_1a               420000

!% SB98 (1a)

!%Option hyb_gga_xc_sb98_1b               421000

!% SB98 (1b)

!%Option hyb_gga_xc_sb98_1c               422000

!% SB98 (1c)

!%Option hyb_gga_xc_sb98_2a               423000

!% SB98 (2a)

!%Option hyb_gga_xc_sb98_2b               424000

!% SB98 (2b)

!%Option hyb_gga_xc_sb98_2c               425000

!% SB98 (2c)

!%Option hyb_gga_x_sogga11_x               426

!% Hybrid based on SOGGA11 form

!%Option hyb_gga_xc_hse03               427000

!% HSE03

!%Option hyb_gga_xc_hse06               428000

!% HSE06

!%Option hyb_gga_xc_hjs_pbe               429000

!% HJS hybrid screened exchange PBE version

!%Option hyb_gga_xc_hjs_pbe_sol               430000

!% HJS hybrid screened exchange PBE_SOL version

!%Option hyb_gga_xc_hjs_b88               431000

!% HJS hybrid screened exchange B88 version

!%Option hyb_gga_xc_hjs_b97x               432000

!% HJS hybrid screened exchange B97x version

!%Option hyb_gga_xc_cam_b3lyp               433000

!% CAM version of B3LYP

!%Option hyb_gga_xc_tuned_cam_b3lyp               434000

!% CAM version of B3LYP, tuned for excitations and properties

!%Option hyb_gga_xc_bhandh               435000

!% BHandH i.e. BHLYP

!%Option hyb_gga_xc_bhandhlyp               436000

!% BHandHLYP

!%Option hyb_gga_xc_mb3lyp_rc04               437000

!% B3LYP with RC04 LDA

!%Option hyb_mgga_x_m05               438

!% Minnesota M05 hybrid exchange functional

!%Option hyb_mgga_x_m05_2x               439

!% Minnesota M05-2X hybrid exchange functional

!%Option hyb_mgga_xc_b88b95               440000

!% Mixture of B88 with BC95 (B1B95)

!%Option hyb_mgga_xc_b86b95               441000

!% Mixture of B86 with BC95

!%Option hyb_mgga_xc_pw86b95               442000

!% Mixture of PW86 with BC95

!%Option hyb_mgga_xc_bb1k               443000

!% Mixture of B88 with BC95 from Zhao and Truhlar

!%Option hyb_mgga_x_m06_hf               444

!% Minnesota M06-HF hybrid exchange functional

!%Option hyb_mgga_xc_mpw1b95               445000

!% Mixture of mPW91 with BC95 from Zhao and Truhlar

!%Option hyb_mgga_xc_mpwb1k               446000

!% Mixture of mPW91 with BC95 for kinetics

!%Option hyb_mgga_xc_x1b95               447000

!% Mixture of X with BC95

!%Option hyb_mgga_xc_xb1k               448000

!% Mixture of X with BC95 for kinetics

!%Option hyb_mgga_x_m06               449

!% Minnesota M06 hybrid exchange functional

!%Option hyb_mgga_x_m06_2x               450

!% Minnesota M06-2X hybrid exchange functional

!%Option hyb_mgga_xc_pw6b95               451000

!% Mixture of PW91 with BC95 from Zhao and Truhlar

!%Option hyb_mgga_xc_pwb6k               452000

!% Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics

!%Option hyb_gga_xc_mpwlyp1m               453000

!% MPW with 1 par. for metals/LYP

!%Option hyb_gga_xc_revb3lyp               454000

!% Revised B3LYP

!%Option hyb_gga_xc_camy_blyp               455000

!% CAMY version of BLYP

!%Option hyb_gga_xc_pbe0_13               456000

!% PBE0-1/3

!%Option hyb_mgga_xc_tpssh               457000

!% TPSSh

!%Option hyb_mgga_xc_revtpssh               458000

!% revTPSSh

!%Option hyb_gga_xc_b3lyps               459000

!% B3LYP*

!%Option hyb_gga_xc_qtp17               460000

!% Global hybrid for vertical ionization potentials

!%Option hyb_gga_xc_b3lyp_mcm1               461000

!% B3LYP-MCM1

!%Option hyb_gga_xc_b3lyp_mcm2               462000

!% B3LYP-MCM2

!%Option hyb_gga_xc_wb97               463000

!% wB97 range-separated functional

!%Option hyb_gga_xc_wb97x               464000

!% wB97X range-separated functional

!%Option hyb_gga_xc_lrc_wpbeh               465000

!% Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert

!%Option hyb_gga_xc_wb97x_v               466000

!% wB97X-V range-separated functional

!%Option hyb_gga_xc_lcy_pbe               467000

!% LCY version of PBE

!%Option hyb_gga_xc_lcy_blyp               468000

!% LCY version of BLYP

!%Option hyb_gga_xc_lc_vv10               469000

!% Vydrov and Van Voorhis

!%Option hyb_gga_xc_camy_b3lyp               470000

!% CAMY version of B3LYP

!%Option hyb_gga_xc_wb97x_d               471000

!% wB97X-D range-separated functional

!%Option hyb_gga_xc_hpbeint               472000

!% hPBEint

!%Option hyb_gga_xc_lrc_wpbe               473000

!% Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert

!%Option hyb_mgga_x_mvsh               474

!% MVSh hybrid exchange functional

!%Option hyb_gga_xc_b3lyp5               475000

!% B3LYP with VWN functional 5 instead of RPA

!%Option hyb_gga_xc_edf2               476000

!% EDF2

!%Option hyb_gga_xc_cap0               477000

!% Correct Asymptotic Potential hybrid

!%Option hyb_gga_xc_lc_wpbe               478000

!% Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria

!%Option hyb_gga_xc_hse12               479000

!% HSE12

!%Option hyb_gga_xc_hse12s               480000

!% HSE12 (short-range version)

!%Option hyb_gga_xc_hse_sol               481000

!% HSEsol

!%Option hyb_gga_xc_cam_qtp_01               482000

!% CAM-B3LYP retuned using ionization potentials of water

!%Option hyb_gga_xc_mpw1lyp               483000

!% mPW1LYP

!%Option hyb_gga_xc_mpw1pbe               484000

!% mPW1PBE

!%Option hyb_gga_xc_kmlyp               485000

!% Kang-Musgrave hybrid

!%Option hyb_gga_xc_lc_wpbe_whs               486000

!% Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

!%Option hyb_gga_xc_lc_wpbeh_whs               487000

!% Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

!%Option hyb_gga_xc_lc_wpbe08_whs               488000

!% Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

!%Option hyb_gga_xc_lc_wpbesol_whs               489000

!% Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

!%Option hyb_gga_xc_cam_qtp_00               490000

!% CAM-B3LYP retuned using ionization potentials of water

!%Option hyb_gga_xc_cam_qtp_02               491000

!% CAM-B3LYP retuned using ionization potentials of water

!%Option hyb_gga_xc_lc_qtp               492000

!% CAM-B3LYP retuned using ionization potentials of water

!%Option mgga_x_rscan               493

!% Regularized SCAN exchange by Bartok and Yates

!%Option mgga_c_rscan               494000

!% Regularized SCAN correlation by Bartok and Yates

!%Option gga_x_s12g               495

!% Swart 2012 GGA exchange

!%Option hyb_gga_x_s12h               496

!% Swart 2012 hybrid exchange

!%Option mgga_x_r2scan               497

!% Re-regularized SCAN exchange by Furness et al

!%Option mgga_c_r2scan               498000

!% Re-regularized SCAN correlation by Furness et al

!%Option hyb_gga_xc_blyp35               499000

!% BLYP35

!%Option gga_x_wpbeh               524

!% short-range part of the PBE (default w=0 gives PBEh)

!%Option gga_x_hjs_pbe               525

!% HJS screened exchange PBE version

!%Option gga_x_hjs_pbe_sol               526

!% HJS screened exchange PBE_SOL version

!%Option gga_x_hjs_b88               527

!% HJS screened exchange B88 version

!%Option gga_x_hjs_b97x               528

!% HJS screened exchange B97x version

!%Option gga_x_ityh               529

!% Short-range recipe for B88 functional - erf

!%Option gga_x_sfat               530

!% Short-range recipe for B88 functional - Yukawa

!%Option hyb_mgga_xc_wb97m_v               531000

!% wB97M-V exchange-correlation functional

!%Option lda_x_rel               532

!% Slater exchange with relativistic corrections

!%Option gga_x_sg4               533

!% Semiclassical GGA at fourth order

!%Option gga_c_sg4               534000

!% Semiclassical GGA at fourth order

!%Option gga_x_gg99               535

!% Gilbert and Gill 1999

!%Option lda_xc_1d_ehwlrg_1               536000

!% LDA constructed from slab-like systems of 1 electron

!%Option lda_xc_1d_ehwlrg_2               537000

!% LDA constructed from slab-like systems of 2 electrons

!%Option lda_xc_1d_ehwlrg_3               538000

!% LDA constructed from slab-like systems of 3 electrons

!%Option gga_x_pbepow               539

!% PBE power

!%Option mgga_x_tm               540

!% Tao and Mo 2016 exchange

!%Option mgga_x_vt84               541

!% meta-GGA version of VT{8,4} GGA

!%Option mgga_x_sa_tpss               542

!% TPSS with correct surface asymptotics

!%Option gga_x_kgg99               544

!% Gilbert and Gill 1999 (mixed)

!%Option gga_xc_hle16               545000

!% high local exchange 2016

!%Option lda_x_erf               546

!% Short-range LDA exchange with error function kernel (erfc)

!%Option lda_xc_lp_a               547000

!% Lee-Parr reparametrization A

!%Option lda_xc_lp_b               548000

!% Lee-Parr reparametrization B

!%Option lda_x_rae               549

!% Rae self-energy corrected exchange

!%Option lda_c_mcweeny               551000

!% McWeeny 76

!%Option lda_c_br78               552000

!% Brual & Rothstein 78

!%Option gga_c_scan_e0               553000

!% GGA component of SCAN

!%Option lda_c_pk09               554000

!% Proynov and Kong 2009

!%Option gga_c_gapc               555000

!% GapC

!%Option gga_c_gaploc               556000

!% Gaploc

!%Option gga_c_zvpbeint               557000

!% another spin-dependent correction to PBEint

!%Option gga_c_zvpbesol               558000

!% another spin-dependent correction to PBEsol

!%Option gga_c_tm_lyp               559000

!% Takkar and McCarthy reparametrization

!%Option gga_c_tm_pbe               560000

!% Thakkar and McCarthy reparametrization

!%Option gga_c_w94               561000

!% Wilson 94 (Eq. 25)

!%Option mgga_c_kcis               562000

!% Krieger, Chen, Iafrate, and Savin

!%Option hyb_mgga_xc_b0kcis               563000

!% Hybrid based on KCIS

!%Option mgga_xc_lp90               564000

!% Lee & Parr, Eq. (56)

!%Option gga_c_cs1               565000

!% A dynamical correlation functional

!%Option hyb_mgga_xc_mpw1kcis               566000

!% MPW1KCIS for barrier heights

!%Option hyb_mgga_xc_mpwkcis1k               567000

!% MPWKCIS1K for barrier heights

!%Option hyb_mgga_xc_pbe1kcis               568000

!% PBE1KCIS for binding energies

!%Option hyb_mgga_xc_tpss1kcis               569000

!% TPSS1KCIS for thermochemistry and kinetics

!%Option gga_x_b88m               570

!% Becke 88 reoptimized to be used with tau1

!%Option mgga_c_b88               571000

!% Meta-GGA correlation by Becke

!%Option hyb_gga_xc_b5050lyp               572000

!% B5050LYP

!%Option lda_c_ow_lyp               573000

!% Wigner with corresponding LYP parameters

!%Option lda_c_ow               574000

!% Optimized Wigner

!%Option mgga_x_gx               575

!% GX functional of Loos

!%Option mgga_x_pbe_gx               576

!% PBE-GX functional of Loos

!%Option lda_xc_gdsmfb               577000

!% Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz

!%Option lda_c_gk72               578000

!% Gordon and Kim 1972

!%Option lda_c_karasiev               579000

!% Karasiev reparameterization of Chachiyo

!%Option mgga_x_revscan               581

!% revised SCAN

!%Option mgga_c_revscan               582000

!% revised SCAN

!%Option hyb_mgga_x_revscan0               583

!% revised SCAN hybrid exchange (SCAN0)

!%Option mgga_c_scan_vv10               584000

!% SCAN + VV10 correlation

!%Option mgga_c_revscan_vv10               585000

!% REVSCAN + VV10 correlation

!%Option mgga_x_br89_explicit               586

!% Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8

!%Option gga_xc_kt3               587000

!% Keal and Tozer, version 3

!%Option hyb_lda_xc_bn05               588000

!% Baer and Neuhauser, gamma=1

!%Option hyb_gga_xc_lb07               589000

!% Livshits and Baer, empirical functional also used for IP tuning

!%Option lda_c_pmgb06               590000

!% Long-range LDA correlation functional

!%Option hyb_mgga_xc_b98               598000

!% Becke 98

!%Option lda_xc_tih               599000

!% Neural network LDA from Tozer et al

!%Option lda_x_1d_exponential               600

!% Exchange in 1D for an exponentially screened interaction

!%Option gga_x_sfat_pbe               601

!% Short-range recipe for PBE functional - Yukawa

!%Option mgga_x_br89_explicit_1               602

!% Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0

!%Option mgga_x_regtpss               603

!% Regularized TPSS

!%Option gga_x_fd_lb94               604

!% Functional derivative recovered from the stray LB94 potential

!%Option gga_x_fd_revlb94               605

!% Revised FD_LB94

!%Option gga_c_zvpbeloc               606000

!% PBEloc variation with enhanced compatibility with exact exchange

!%Option hyb_gga_xc_apbe0               607000

!% Hybrid based on APBE

!%Option hyb_gga_xc_hapbe               608000

!% Hybrid based in APBE and zvPBEloc

!%Option mgga_x_2d_js17               609

!% JS17 meta-GGA for 2D

!%Option hyb_gga_xc_rcam_b3lyp               610000

!% Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction

!%Option hyb_gga_xc_wc04               611000

!% hybrid fitted to carbon NMR shifts

!%Option hyb_gga_xc_wp04               612000

!% hybrid fitted to proton NMR shifts

!%Option hyb_gga_xc_camh_b3lyp               614000

!% CAM version of B3LYP, tuned for TDDFT

!%Option hyb_gga_xc_whpbe0               615000

!% Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al

!%Option gga_x_ityh_optx               622

!% Short-range recipe for OPTX functional

!%Option gga_x_ityh_pbe               623

!% Short-range recipe for PBE functional

!%Option gga_c_lypr               624000

!% Short-range LYP by Ai, Fang, and Su

!%Option hyb_gga_xc_lc_blyp_ea               625000

!% LC version of BLYP for electron affinities

!%Option mgga_x_regtm               626

!% Regularized Tao and Mo exchange

!%Option hyb_gga_xc_lc_bop               636000

!% LC version of B88

!%Option hyb_gga_xc_lc_pbeop               637000

!% LC version of PBE

!%Option mgga_c_kcisk               638000

!% Krieger, Chen, and Kurth

!%Option hyb_gga_xc_lc_blypr               639000

!% LC version of BLYP with correlation only in the short range

!%Option hyb_gga_xc_mcam_b3lyp               640000

!% Modified CAM-B3LYP by Day, Nguyen and Pachter

!%Option lda_x_yukawa               641

!% Short-range LDA exchange with Yukawa attenuation

!%Option mgga_c_r2scan01               642000

!% Re-regularized SCAN correlation with larger value for eta

!%Option mgga_c_rmggac               643000

!% Revised correlation energy for MGGAC exchange functional

!%Option mgga_x_mcml               644

!% MCML exchange

!%Option mgga_x_r2scan01               645

!% Re-regularized SCAN exchange by Furness et al with larger value for eta

!%Option hyb_gga_x_cam_s12g               646

!% Swart 2012 range-separated hybrid GGA exchange

!%Option hyb_gga_x_cam_s12h               647

!% Swart 2012 range-separated hybrid GGA exchange

!%Option mgga_x_rppscan               648

!% r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

!%Option mgga_c_rppscan               649000

!% r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

!%Option mgga_x_r4scan               650

!% r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does

!%Option mgga_x_vcml               651

!% Exchange part of VCML-rVV10 by Trepte and Voss

!%Option mgga_xc_vcml_rvv10               652000

!% VCML-rVV10 by Trepte and Voss

!%Option hyb_mgga_xc_gas22               658000

!% Google Accelerated Science 22

!%Option hyb_mgga_xc_r2scanh               659000

!% r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange

!%Option hyb_mgga_xc_r2scan0               660000

!% r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange

!%Option hyb_mgga_xc_r2scan50               661000

!% r2SCAN50: r2SCAN hybrid like PBE50 with 50% exact exchange

!%Option hyb_gga_xc_cam_pbeh               681000

!% CAM hybrid screened exchange PBE version

!%Option hyb_gga_xc_camy_pbeh               682000

!% CAMY hybrid screened exchange PBE version

!%Option lda_c_upw92               683000

!% Ruggeri, Rios, and Alavi unrestricted fit

!%Option lda_c_rpw92               684000

!% Ruggeri, Rios, and Alavi restricted fit

!%Option mgga_x_tlda               685

!% LDA-type exchange with tau-dependent potential

!%Option mgga_x_edmgga               686

!% Tao 2001

!%Option mgga_x_gdme_nv               687

!% Generalized density-matrix with a=1/2

!%Option mgga_x_rlda               688

!% Reparametrized local-density approximation

!%Option mgga_x_gdme_0               689

!% Generalized density-matrix with a=0

!%Option mgga_x_gdme_kos               690

!% Generalized density-matrix with a=0.00638

!%Option mgga_x_gdme_vt               691

!% Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria

!%Option lda_x_sloc               692

!% simple local model for Slater potential

!%Option mgga_x_revtm               693

!% revised Tao and Mo 2016 exchange

!%Option mgga_c_revtm               694000

!% revised Tao and Mo 2016 exchange

!%Option hyb_mgga_xc_edmggah               695000

!% EDMGGA hybrid

!%Option mgga_x_mbrxc_bg               696

!% Modified Becke-Roussel for band gaps - cuspless hole

!%Option mgga_x_mbrxh_bg               697

!% Modified Becke-Roussel for band gaps - hydrogen hole

!%Option mgga_x_hlta               698

!% Half-and-half meta-LDAized LDA exchange by Lehtola and Marques

!%Option mgga_c_hltapw               699000

!% Half-and-half meta-LDAized PW correlation by Lehtola and Marques

!%Option mgga_x_scanl               700

!% Deorbitalized SCAN (SCAN-L) exchange

!%Option mgga_x_revscanl               701

!% Deorbitalized revised SCAN (revSCAN-L) exchange

!%Option mgga_c_scanl               702000

!% Deorbitalized SCAN (SCAN-L) correlation

!%Option mgga_c_scanl_rvv10               703000

!% SCAN-L + rVV10 correlation

!%Option mgga_c_scanl_vv10               704000

!% SCAN-L + VV10 correlation

!%Option hyb_mgga_x_js18               705

!% Jana and Samal 2018, screened range-separated TM exchange

!%Option hyb_mgga_x_pjs18               706

!% Patra, Jana and Samal 2018, screened range-separated TM exchange

!%Option mgga_x_task               707

!% TASK exchange of Aschebrock and Kuemmel

!%Option mgga_x_mggac               711

!% MGGAC exchange of Patra et al

!%Option gga_c_mggac               712000

!% beta fitted to LC20 to be used with MGGAC

!%Option mgga_x_mbr               716

!% modified Becke-Roussel by Patra et al

!%Option mgga_x_r2scanl               718

!% Deorbitalized re-regularized SCAN (r2SCAN-L) exchange

!%Option mgga_c_r2scanl               719000

!% Deorbitalized re-regularized SCAN (r2SCAN-L) correlation

!%Option hyb_mgga_xc_lc_tmlyp               720000

!% Long-range corrected TM-LYP by Jana et al

!%Option mgga_x_mtask               724

!% modified TASK exchange

!%Option gga_x_q1d               734

!% Functional for quasi-1D systems

!%Option mgga_x_ktbm_0               735

!% KTBM learned exchange - 0

!%Option mgga_x_ktbm_1               736

!% KTBM learned exchange - 1

!%Option mgga_x_ktbm_2               737

!% KTBM learned exchange - 2

!%Option mgga_x_ktbm_3               738

!% KTBM learned exchange - 3

!%Option mgga_x_ktbm_4               739

!% KTBM learned exchange - 4

!%Option mgga_x_ktbm_5               740

!% KTBM learned exchange - 5

!%Option mgga_x_ktbm_6               741

!% KTBM learned exchange - 6

!%Option mgga_x_ktbm_7               742

!% KTBM learned exchange - 7

!%Option mgga_x_ktbm_8               743

!% KTBM learned exchange - 8

!%Option mgga_x_ktbm_9               744

!% KTBM learned exchange - 9

!%Option mgga_x_ktbm_10               745

!% KTBM learned exchange - 10

!%Option mgga_x_ktbm_11               746

!% KTBM learned exchange - 11

!%Option mgga_x_ktbm_12               747

!% KTBM learned exchange - 12

!%Option mgga_x_ktbm_13               748

!% KTBM learned exchange - 13

!%Option mgga_x_ktbm_14               749

!% KTBM learned exchange - 14

!%Option mgga_x_ktbm_15               750

!% KTBM learned exchange - 15

!%Option mgga_x_ktbm_16               751

!% KTBM learned exchange - 16

!%Option mgga_x_ktbm_17               752

!% KTBM learned exchange - 17

!%Option mgga_x_ktbm_18               753

!% KTBM learned exchange - 18

!%Option mgga_x_ktbm_19               754

!% KTBM learned exchange - 19

!%Option mgga_x_ktbm_20               755

!% KTBM learned exchange - 20

!%Option mgga_x_ktbm_21               756

!% KTBM learned exchange - 21

!%Option mgga_x_ktbm_22               757

!% KTBM learned exchange - 22

!%Option mgga_x_ktbm_23               758

!% KTBM learned exchange - 23

!%Option mgga_x_ktbm_24               759

!% KTBM learned exchange - 24

!%Option mgga_x_ktbm_gap               760

!% KTBM learned exchange - GAP

!%Option oep_x                    901

!% OEP: Exact exchange (not from libxc).

!%Option slater_x                 902

!% Slater approximation to the exact exchange (not from libxc).

!%Option fbe_x                    903

!% Exchange functional based on the force balance equation (not from libxc).

!%Option ks_inversion             904

!% Inversion of KS potential (not from libxc).

!%Option fbe_x_sl                 906

!% Exchange functional based on the force balance equation. Sturm-Liouville version (not from libxc).

!%Option lda_c_fbe                907000

!% Force-based local-density correlation functional (not from libxc)

!%Option lda_c_fbe_sl             908000

!% Force-based local-density correlation functional. Sturm-Liouville version (not from libxc)

!%Option rdmft_xc_m               905

!% RDMFT Mueller functional (not from libxc).

!%Option xc_half_hartree          917

!% Half-Hartree exchange for two electrons (supports complex scaling) (not from libxc).

!% Defined by <math>v_{xc}(r) = v_H(r) / 2</math>.

!%Option hyb_gga_xc_mvorb_hse06   921000

!% Density-based mixing parameter of HSE06 (not from libxc).

!%Option hyb_gga_xc_mvorb_pbeh    922000

!% Density-based mixing parameter of PBEH (not from libxc).

!% At the moment this is not supported for libxc >= 4.0.

!%Option mgga_x_nc_br          923

!% Noncollinear version of the Becke-Roussel function (not from libxc).

!%Option mgga_x_nc_br_1        924

!% Noncollinear version of the Becke-Roussel function with gamma=1 (not from libxc).

!%Option mgga_c_nc_cs          925000

!% Noncollinear version of the Colle-Savetti correlation functional (not from libxc).

!%Option mgga_x_nc_br_explicit 926

!% Noncollinear version of the Becke-Roussel function with an explicit inversion of x(y), gamma = 0.8.

!%Option vdw_c_vdwdf      918000

!% van der Waals density functional vdW-DF correlation from libvdwxc (not from libxc).  Use with gga_x_pbe_r.

!%Option vdw_c_vdwdf2     919000

!% van der Waals density functional vdW-DF2 correlation from libvdwxc (not from libxc).  Use with gga_x_rpw86.

!%Option vdw_c_vdwdfcx    920000

!% van der Waals density functional vdW-DF-cx correlation from libvdwxc (not from libxc).  Use with gga_x_lv_rpw86.

!%Option none                       0

!% Exchange and correlation set to zero (not from libxc).

!%End