$LIBXC group (relevant for DFTTYP=USELIBXC)
This group controls some variables while LibXC will be
called. The behavior when one of the next parameters is set
(CHF, CMP2, LC, MU, LRDFLG, LAMBDA, KAPPA or RZERO) from
DFT group is not defined. Please, avoid to use it with
DFTTYP=USELIBXC.
It is dangerous to mix FMO code with LibXC interface
since some DFT variables are overridden in FMO code. So if you
want to use functionals from LibXC, please check your results
carefully!
Due to this group uses a non-standard input file reader,
the interface between LibXC and GAMESS can be compiled using
with the following compilers: GCC (since 5.0.0),
Intel (tested since 15.0), and
PGI (tested since 19.10).
The correct compilation is not guaranteed with lower versions
or with other compilers.
If you want to use another compiler, which is not in this
list, please, verify that it supports the new Fortran 2008
allocate statement abilities (SOURCE=).
WARNING:
- With PGI, Float-Point Exceptions are possible, so this
compiler is not recommended
- This GAMESS extension is not supported by the following
compilers and their versions:
1) IBM XLF (all version)
2) GCC (before 5.0.0, e.g. 4.9.4)
In citation, we recommend to specify used LibXC version.
Citation of the interface:
Igor S. Gerasimov, Federico Zahariev, Sarom S. Leang, Anton Tesliuk, Mark
Introducing LibXC into GAMESS (US),
Mendeleev Commun., 2021, 31, 302–305
DOI: 10.1016/j.mencom.2021.05.008
* * * available keywords * * *
HFEX = a ratio of exact exchange. By default, it
is set to zero.
MP2 = a ration of non-local MP2 correlation for
both types of spins. By default, it
is set to zero.
MP2SS = a ratio of non-local same-spin MP2
correlation. By default, it is set to
zero. If it set and MP2 also set the
MP2 will not be rewritten and it can
lead to strange behavior.
MP2OS = a ratio of non-local opposite-spin MP2
correlation. By default, it is set to
zero. If it set and MP2 also set the
MP2 will not be rewritten and it can
lead to strange behavior.
If MP2SS and MP2OPP are equals, then
default MP2 will be calculated. In the
other case, SCS-MP2 will be used,
which does not allow to perform UHF
calculation.
FUNCTIONAL = a name of chosen functional. By default,
it is set to a blank line. If the
FUNCTIONAL keyword is not presented or
FUNCTIONAL=MIXED, the functional will
be constructed from groups related to
$LIBXC. Below the list of all possible
value is presented. In almost all
cases, the citation of those
functionals will be presented in the
LOG file, but we recommended to check
the literature by yourself.
LDA functionals:
= SLATER Slater exchange
= TETER TETER LDA functional
= KSDT KSDT LDA functional
= GDSMFB GDSMFB LDA functional
= ZLP-20 Zhao, Levy, Parr LDA functional
GGA functionals:
Physics-based functionals:
= PBE Perdew, Becke, Ernzerhof exchange correlation funct
= PBEPBE alias for PBE
= REVPBE revised PBE
= RPBE revised PBE with Pade Approximation
= PW91 Perder Wang 91 GGA exchange correlation functional
= AM05 Armiento & Mattsson GGA forsolid physics
= PBESOL PBE for equilibrium properties
= WC Wu & Cohen GGA functional
= CHACHIYO CHACHIYO GGA functional
LYP group:
= BLYP Becke88 + LYP
= OLYP O + LYP
= XLYP Slater+B88+PW91X+LYP
KT group:
= KT1 Keal and Tozer version 1
= KT2 Keal and Tozer version 2
= KT3 Keal and Tozer version 3
TH group:
= TH1 Tozer and Handy v. 1
= TH2 Tozer and Handy v. 2
= TH3 Tozer and Handy v. 3
= TH4 Tozer and Handy v. 4
HCTH group:
= HCTH93 HCTH fitted to 93 molecules
= HCTH120 HCTH fitted to 120 molecules
= HCTH147 HCTH fitted to 147 molecules
= HCTH407 HCTH fitted to 407 molecules
= HCTH407+ HCTH fitted to 407 molecules and something else
= HCTH407P alias for HCTH407+
= HCTH-A one of the first HCTH
= HCTH-P14 HCTH p=1/4
= HCTH-P76 HCTH p=7/6
Minnesota group:
= PBE1W PBE fitted for water
= MPWLYP1W Also fitter for water
= PBELYP1W Also fitter for water
= GAM GAM from Minnesota group
= MOHLYP Functional for organometallic chemistry
= MOHLYP-2 Functional for barrier heights
= MOHLYP2 Alias for MOHLYP-2
= SOGGA11 Second-order GGA functional
= N12 N12 from Minnesota
= HLE16 high local exchange from Minnesota group
Others:
= EDF1 Empirical functional
= NCAP Nearly correct asymptotic potential + P86 correlati
= HTBS Haas, Tran, Blaha, and Schwarz
Meta-GGA functionals:
Physics-based functionals:
= PKZB Perdew, Kurth, Zupan, and Blaha
= TASK Non-local functional for accurate bang gaps with PW
TPSS family:
= TPSS Tao, Perdew, Staroverov & Scuseria
= REVTPSS revised TPSS
= MODTPSS Modified TPSS
= TPSSLOC Semilocal dynamical correlation
= TPSS-LOC alias for TPSSLOC
= RTPSS Revised TPSS by Garza, Bell and Head-Gordon
= REGTPSS Regularized TPSS
Sun family:
= MVS MVS of Sun, Perdew, and Ruzsinszky
= MVSB MVSBeta of Furness and Sun
= MVSB* MVSBeta* of Furness and Sun
= MVSBS alias for MVSBeta*
= MS0 MS of Sun, Xiao, and Ruzsinszky
= MS1 MS of Sun, et al
= MS2 MS of Sun, et al
= MS2B MS2beta by Furness and Sun
= MS2B* MS2beta* by Furness and Sun
= MS2BS alias for MS2B*
SCAN family:
= SCAN Strongly Constrained and Appropriately Normed
= RSCAN regularized SCAN
= REGSCAN alias for RSCAN
= R2SCAN Re-regularized SCAN
= REVSCAN revised SCAN
TM family:
= TM Tao and Mo
= REVTM revised Tao and Mo
HCTH family:
= TAUHCTH tau-HCTH from Boese and Handy
= THCTH alias for TAUHCTH
Minnesota family:
= VSXC VSxc from Van Voorhis and Scuseria
= TPSSLYP1W TPSSLYP fitted for water
= M06-L M06 without exact exchange
= M06L alias for M06L
= REVM06-L Revised M06-L
= REVM06L alias for REVM06-L
= M11-L local M11
= M11L alias for M11-L
= MN12-L MN12 without exact exchange part
= MN12L alias for MN12-L
= MN15-L MN15 without exact exchange
= MN15L alias for MN15-L
= HLE17 high local exchange 2017
Others:
= HLTA Half-and-half by Lehtola and Marques with Meta-GGAi
hybrid LDA functionals:
= LDA0 0.25HF+0.75Slater + 1.0PW_mod correlation
range-separated hybrid LDA functionals series:
= CAM-LDA0 CAM-LDA functional
Global hybrid GGA functionals:
Physics-based functionals:
= APF 0.411*B3PW91 + 0.598*PBE0
= B1WC 0.16HF+0.84WC + PBE_C
= PBE0 0.25HF+0.75PBEX+1.00PBEC
= PBE-25 alias for PBE0
= PBE1PBE alias for PBE0
= PBE-33 1/3HF+2/3PBEX+1.00PBEC
= PBE-38 3/8*HF+5/8PBEx+PBEc
= PBE-3/8 alias for PBE-38
= PBE-50 1/2HF+1/2PBEX+1.00PBEC
= PBE-2X 0.56HF+0.44PBEX+1.00PBEC
= PBE-3X 0.84HF+0.16PBEX+1.00PBEC
= BHH 0.5HF + 0.5Becke88
= B1PW91 0.25HF+0.75Becke88 + PW91C
= B3PW91 original B3 functional scheme with PW91 correlation
LYP family:
= BLYP35 0.35HF+0.65Becke88 + LYP
= B1LYP 0.25HF+0.75Becke88 + LYP
= BHHLYP 0.5HF + 0.5Becke88 + LYP
= B3LYP Not working. See below
= B3LYPV1R Gaussian's version of B3LYP (VWN1_RPA)
= B3LYPV3 B3LYP with VWN3 LDA corr. part
= B3LYPV5 GAMESS-US's version of B3LYP (VWN5)
= B3LYP5 B3LYP functional with VWN5
= O3LYP Hybrid functional for first‐row transition metals
= X3LYP For nonbond interactions and thermodynamic properti
= REVB3LYP Revised B3LYP
= B3LYP* B3LYP* functional
= B3LYPS alias for B3LYP*
= B50LYP 0.5HF + 0.5Becke88 + LYP+VWN
= B5050LYP alias for B50LYP
= KMLYP Kang-Musgrave hybrid
B97 family:
= B97-1P version of B97 by Cohen and Handy
= B97 Becke 97
= B97-1 Becke 97-1
= B97-2 Becke 97-2
= B97-3 Becke 97-3
= B97-K Boese-Martin for Kinetics
Minnesota family:
= MPWLYP1M MPW with 1 par. for metals/LYP
= MPW1K mixture of mPW91 and PW91 optimized for kinetics
= MPW1PBE Becke 1-parameter mixture of mPW91 and LYP
= MPW1PW Becke 1-parameter mixture of mPW91 and PW91
= MPW1PW91 alias for MPW1PW
= MPW1LYP Becke 1-parameter mixture of mPW91 and LYP
= MPW3PW mixture with the mPW functional
= MPW3PW91 alias for MPW3PW
= MPW3LYP mixture of mPW and LYP
= SOGGA11-X SOGGA11 with exact exchange part
= SOGGA11X alias for SOGGA11-X
Others:
= QTP17 global hybrid for vertical ionization potentials
= EDF2 Hybrid empirical functional
= HPBEINT HPBEINT
= CAP0 Correct Asymptotic Potential hybrid
= WC04 hybrid fitted to carbon NMR shifts
= WP04 hybrid fitted to proton NMR shifts
Range-separated hybrid GGA functionals:
B97 family:
= WB97 Chai and Head-Gordon
= WB97X Chai and Head-Gordon
HSE family:
= HSE03 the 2003 version of the screened hybrid HSE
= HSE06 the 2006 version of the screened hybrid HSE
= HSE12 by Moussa, Schultz and Chelikowsky
= HSE12-S by Moussa, Schultz and Chelikowsky (short-range)
= HSESOL HSEsol functional by Schimka, Harl, and Kresse
CAM-B3LYP family:
= CAM-B3LYP CAM version of B3LYP
= CAMB3LYP alias for CAM-B3LYP
= CAMH-B3LYP CAM version of B3LYP tuned for tddft
= CAMHB3LYP alias for CAMH-B3LYP
= RCAM-B3LYP Similar to CAM-B3LYP, but trying to reduce
the many-electron self-interaction
= RCAMB3LYP alias for RCAM-B3LYP
= MCAM-B3LYP CAM-B3LYP for intramolecular charge transfer CT exc
= MCAMB3LYP alias for MCAM
= TUNCAM-B3LYP CAM version of B3LYP tuned for excitations
= TUNEDCAM-B3LYP alias for TUNCAM-B3LYP
= CAM-QTP00 CAM-B3LYP fitted for water by Koopmans theorem
= CAMQTP00 alias for CAM-QTP00
= CAM-QTP(00) alias for CAM-QTP00
= CAM-QTP-00 alias for CAM-QTP00
= CAM-QTP01 CAM-B3LYP fitted for water by Koopmans theorem
= CAMQTP01 alias for CAM-QTP01
= CAM-QTP(01) alias for CAM-QTP01
= CAM-QTP-01 alias for CAM-QTP01
= CAM-QTP02 CAM-B3LYP fitted for water by Koopmans theorem
= CAMQTP02 alias for CAM-QTP02
= CAM-QTP(02) alias for CAM-QTP02
= CAM-QTP-02 alias for CAM-QTP02
LRC PBE family:
= CAM-PBEH CAM version of PBEH
= LRC-WPBEH Long-range corrected functional
= LRC-WPBE Long-range corrected functional
= LC-WPBE Long-range corrected functional
= LCWPBE alias for LCWPBE
= WHPBE0 Long-range corrected functional by Shao et al
Minnesota family:
= N12-SX N12 with screened exchange
= N12SX alias for N12-SX
LC corrected:
= LC-QTP LC version of CAM-QTP
= LC-BLYP LC-BLYP
Others:
= LB07 Livshits and Baer, empirical functional
Global hybrid meta-GGA functionals:
Physics-based functionals:
TPSS family:
= TPSSH hybrid TPSS (0.1HF)
= TPSS0 hybrid TPSS (0.25HF)
= REVTPSSH hybrid revTPSS (0.1HF)
Sun family:
= MS2H hybrid, based on MS2
= MVSH Hybrid, based on MVS
SCAN family:
= SCAN0 0.25HF + 0.75SCANX + SCANC
= REVSCAN0 0.25HF + 0.75revSCANX + revSCANC
HCTH family:
= HYBTAUHCTH hybrid t-HCTH
= HYBTHCTH alias for HYBTAUHCTH
= HYB-THCTH alias for HYBTAUHCTH
= HYB-TAUHCTH alias for HYBTAUHCTH
= THCTHHYB alias for HYBTAUHCTH
= TAUHCTHHYB alias for HYBTAUHCTH
= BMK Boese-Martin for kinetics
Minnesota family:
= DLDF Dispersion free functional
= M05 M06 with 28% of exact exchange
= M05-2X M06 with 56% of exact exchange
= M052X alias for M05-2X
= M06 M06 with 27% of exact exchange
= REVM06 revised M06
= M06-2X M06 with 54% of exact exchange
= M062X alias for M06-2X
= M06-HF M06 with 100% of exact exchange
= M06HF alias for M06-HF
= M08-SO Intended for main group thermochemistry,
kinetics and non-covalent interactions
= M08-HX Intended for main group thermochemistry,
kinetics and non-covalent interactions
= MN15 density functional with broad accuracy for multi-re
and single-reference systems and noncovalent in
Other functionals by Minnesota group:
= PW86BC95 Mixture of PW86 with BC95
= PW86B95 alias for PW86BC95
= BB1K Mixture of B88 with BC95 from Zhao and Truhlar
= MPW1BC95 Mixture of MPW with BC95
= MPW1B95 alias for MPW1BC95
= MPW1B1K Mixture of mPW91 with BC95 for kinetics
= PW6BC95 Mixture of PW91 with BC95 from Zhao and Truhlar
= PW6B95 alias for PW6BC95
= PWB6K Mixture of PW91 with BC95 from Zhao and Truhlar for
= MPW1KCIS Modified Perdew-Wang + KCIS hybrid
= MPWKCIS1K Modified Perdew-Wang + KCIS hybrid with more exact
= B0KCIS Hybrid based on KCIS
= PBE1KCIS Perdew-Burke-Ernzerhof + KCIS hybrid
= TPSS1KCIS TPSS hybrid with KCIS correlation
= X1BC95 Mixture of X with BC95
= X1B95 alias X1B95
= XB1K Mixture of X with BC95 for kinetics
Others:
= B88BC95 Mixture of B88 with BC95 (B1B95)
= BBC95 alias for B88BC95
= B88B95 alias for B88BC95
= BB95 alias for B88BC95
= B86BC95 Mixture of B86 with BC95
= B86B95 alias for B86BC95
Range-separated hybrid meta-GGA functionals:
= M06-SX screened-exchange density functional for chemistry
= M06SX alias for M06-SX
= M11 Intended for main group thermochemistry,
kinetics and non-covalent interactions
= REVM11 revised M11
= MN12-SX MN12 with screened exchange
= MN12SX alias for MN12-SX
Double-hybrid functionals:
= PBE0-DH 0.5HF + 0.5 PBEX + (1-0.128)PBEC + 0.128MP2
= TPSS0-DH 0.5HF + 0.5 TPSSX + (1-0.128)TPSSC + 0.128MP2
= SCAN0-DH 0.5HF + 0.5 SCANX + (1-0.128)SCANC + 0.128MP2
= PBE-QIDH 0.69HF + 0.31PBEX + (1-0.128)PBEC + 0.128MP2
= TPSS-QIDH 0.69HF + 0.31TPSSX + (1-0.128)TPSSC + 0.128MP2
= SCAN-QIDH 0.69HF + 0.31SCANX + (1-0.128)SCANC + 0.128MP2
= PBE0-2 0.79HF + 0.21PBEX + 0.5PBEC + 0.5MP2
= TPSS0-2 0.79HF + 0.21TPSSX + 0.5TPSSC + 0.5MP2
= SCAN0-2 0.79HF + 0.21SCANX + 0.5SCANC + 0.5MP2
= B2-PLYP 0.53HF + 0.47Becke88 + 0.73LYP + 0.23MP2
= B2PLYP alias for B2-PLYP
= B2GP-PLYP 0.65HF + 0.35Becke88 + 0.64LYP + 0.36MP2
= B2GPPLYP alias for B2GP-PLYP
= B2T-PLYP 0.60HF + 0.31Becke88 + 0.69LYP + 0.31MP2
= B2TPLYP alias for B2T-PLYP
= B2K-PLYP 0.42HF + 0.58Becke88 + 0.28LYP + 0.72MP2
= B2KPLYP alias for B2K-PLYP
= MPW2-PLYP 0.53HF + 0.47mPW91 + 0.73LYP + 0.23MP2
= MPW2PLYP alias for MPW2-PLYP
= MPWK-PLYP 0.42HF + 0.58mPW91 + 0.28LYP + 0.72MP2
= MPWKPLYP alias for MPWK-PLYP
user-defined functionals:
Functional keyword is not presented
= MIXED
In this case, functionals can be constructed from other functionals.
For example, a functional with 30% of Hartree-Fock with 50% of PBE exchange
and 20% TPSS exchange with 100% of TPSS correlation is obtained with the
following input:
$LIBXC FUNCTIONAL=MIXED HFEX=0.3 $END
$GGA_X PBE=0.5 $END
$MGGA_X TPSS=0.2 $END
$MGGA_C TPSS=1.0 $END
Similarly, DH-DFT can be set. For example, PBE0-DH functional:
$LIBXC FUNCTIONAL=MIXED HFEX=0.5 MP2=0.128 $END
$GGA_X PBE=0.5 $END
$GGA_C PBE=0.0.872 $END
For using functionals from Hybrid groups (HLDA, HGGA, HMGGA),
full part of HYBRID DFT functional is required. For example, the setting
of PBE0 (also known as PBE1PBE) is the following:
$LIBXC FUNCTIONAL=MIXED HFEX=0.25 $END
$HGGA_XC PBEH=1.0 $END
Note, that functionals, provided by MIXED, extract only
exchange-correlation parts of functionals without any corrections,
like CAM, LC, or dispersion corrections.
$LDA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets LDA exchange
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
ERF = Attenuated exchange LDA (erf)
RAE = Rae self-energy corrected exchange
REL = Slater exchange with relativistic corrections
SLATER = Slater exchange
SLOC = simple local model for Slater potential
XALPHA = Slater's Xalpha
$LDA_C group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets LDA correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
BR78 = Brual & Rothstein 78
CHACHIYO = Chachiyo simple 2 parameter correlation
CHACHIYO_MOD = Chachiyo simple 2 parameter correlation with modif
GK72 = Gordon and Kim 1972
GL = Gunnarson & Lundqvist
GOMBAS = Gombas
HL = Hedin & Lundqvist
KARASIEV = Karasiev reparameterization of Chachiyo
KARASIEV_MOD = Karasiev reparameterization of Chachiyo
LP96 = Liu-Parr correlation
MCWEENY = McWeeny 76
ML1 = Modified LSD (version 1) of Proynov and Salahub
ML2 = Modified LSD (version 2) of Proynov and Salahub
OB_PW = Ortiz & Ballone (PW parametrization)
OB_PZ = Ortiz & Ballone (PZ parametrization)
OW = Optimized Wigner
OW_LYP = Wigner with corresponding LYP parameters
PK09 = Proynov and Kong 2009
PMGB06 = Long-range LDA correlation functional
PW = Perdew & Wang
PW_MOD = Perdew & Wang (modified)
PW_RPA = Perdew & Wang (fit to the RPA energy)
PZ = Perdew & Zunger
PZ_MOD = Perdew & Zunger (Modified)
RC04 = Ragot-Cortona
RPA = Random Phase Approximation (RPA)
RPW92 = Ruggeri, Rios, and Alavi restricted fit
UPW92 = Ruggeri, Rios, and Alavi unrestricted fit
VBH = von Barth & Hedin
VWN = Vosko, Wilk & Nusair (VWN5)
VWN_1 = Vosko, Wilk & Nusair (VWN1)
VWN_2 = Vosko, Wilk & Nusair (VWN2)
VWN_3 = Vosko, Wilk & Nusair (VWN3)
VWN_4 = Vosko, Wilk & Nusair (VWN4)
VWN_RPA = Vosko, Wilk & Nusair (VWN5_RPA)
W20 = Xie, Wu, and Zhao interpolation ansatz without fit
WIGNER = Wigner
$LDA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets LDA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
GDSMFB = Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz
KSDT = Karasiev, Sjostrom, Dufty & Trickey
LP_A = Lee-Parr reparametrization A
LP_B = Lee-Parr reparametrization B
TETER93 = Teter 93
TIH = Neural network LDA from Tozer et al
ZLP = Zhao, Levy & Parr, Eq. (20)
$HLDA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets hybrid LDA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
LDA0 = LDA hybrid exchange (LDA0)
$GGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets GGA exchange
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
AIRY = Constantin et al based on the Airy gas
AK13 = Armiento & Kuemmel 2013
AM05 = Armiento & Mattsson 05
APBE = mu fixed from the semiclassical neutral atom
B86 = Becke 86
B86_MGC = Becke 86 with modified gradient correction
B86_R = Revised Becke 86 with modified gradient correction
B88 = Becke 88
B88M = Becke 88 reoptimized to be used with tau1
B88_6311G = Becke 88 reoptimized with the 6-311G** basis set
BAYESIAN = Bayesian best fit for the enhancement factor
BCGP = Burke, Cancio, Gould, and Pittalis
BPCCAC = BPCCAC (GRAC for the energy)
CAP = Correct Asymptotic Potential
CHACHIYO = Chachiyo exchange
DK87_R1 = dePristo & Kress 87 version R1
DK87_R2 = dePristo & Kress 87 version R2
EB88 = Non-empirical (excogitated) B88 functional of Beck
ECMV92 = Engel, Chevary, Macdonald and Vosko
EV93 = Engel and Vosko
FD_LB94 = Functional derivative recovered from the stray LB9
FD_REVLB94 = Revised FD_LB94
FT97_A = Filatov & Thiel 97 (version A)
FT97_B = Filatov & Thiel 97 (version B)
G96 = Gill 96
GAM = Minnesota GAM exhange functional
GG99 = Gilbert and Gill 1999
HCTH_A = HCTH-A
HERMAN = Herman Xalphabeta GGA
HJS_B88 = HJS screened exchange B88 version
HJS_B88_V2 = HJS screened exchange B88 corrected version
HJS_B97X = HJS screened exchange B97x version
HJS_PBE = HJS screened exchange PBE version
HJS_PBE_SOL = HJS screened exchange PBE_SOL version
HTBS = Haas, Tran, Blaha, and Schwarz
ITYH = Short-range recipe for B88 functional - erf
ITYH_OPTX = Short-range recipe for OPTX functional
ITYH_PBE = Short-range recipe for PBE functional
KGG99 = Gilbert and Gill 1999 (mixed)
KT1 = Exchange part of Keal and Tozer version 1
LAG = Local Airy Gas
LAMBDA_CH_N = lambda_CH(N) version of PBE
LAMBDA_LO_N = lambda_LO(N) version of PBE
LAMBDA_OC2_N = lambda_OC2(N) version of PBE
LB = van Leeuwen & Baerends
LBM = van Leeuwen & Baerends modified
LG93 = Lacks & Gordon 93
LSPBE = lsPBE, a PW91-like modification of PBE exchange
LSRPBE = lsRPBE, a PW91-like modification of RPBE
LV_RPW86 = Berland and Hyldgaard
MB88 = Modified Becke 88 for proton transfer
MPBE = Adamo & Barone modification to PBE
MPW91 = mPW91 of Adamo & Barone
N12 = Minnesota N12 exchange functional
NCAP = Nearly correct asymptotic potential
OL2 = Exchange form based on Ou-Yang and Levy v.2
OPTX = Handy & Cohen OPTX 01
PBE = Perdew, Burke & Ernzerhof
PBEA = Madsen 07
PBEFE = PBE for formation energies
PBEINT = PBE for hybrid interfaces
PBEPOW = PBE power
PBETRANS = Gradient-regulated connection-based correction for
PBE_JSJR = Reparametrized PBE by Pedroza, Silva & Capelle
PBE_MOL = Reparametrized PBE by del Campo, Gazquez, Trickey
PBE_R = Revised PBE from Zhang & Yang
PBE_SOL = Perdew, Burke & Ernzerhof SOL
PBE_TCA = PBE revised by Tognetti et al
PW86 = Perdew & Wang 86
PW91 = Perdew & Wang 91
PW91_MOD = PW91, alternate version with more digits
Q2D = Chiodo et al
REVSSB_D = Revised Swart, Sola and Bickelhaupt dispersion
RGE2 = Regularized PBE
RPBE = Hammer, Hansen, and Norskov
RPW86 = Refitted Perdew & Wang 86
S12G = Swart 2012 GGA exchange
SFAT = Short-range recipe for B88 functional - Yukawa
SFAT_PBE = Short-range recipe for PBE functional - Yukawa
SG4 = Semiclassical GGA at fourth order
SOGGA = Second-order generalized gradient approximation
SOGGA11 = Second-order generalized gradient approximation 20
SSB = Swart, Sola and Bickelhaupt
SSB_D = Swart, Sola and Bickelhaupt dispersion
SSB_SW = Swart, Sola and Bickelhaupt correction to PBE
VMT84_GE = VMT{8,4} with constraint satisfaction with mu = mu
VMT84_PBE = VMT{8,4} with constraint satisfaction with mu = mu
VMT_GE = Vela, Medel, and Trickey with mu = mu_GE
VMT_PBE = Vela, Medel, and Trickey with mu = mu_PBE
WC = Wu & Cohen
WPBEH = short-range part of the PBE (default w=0 gives PBE
XPBE = Extended PBE by Xu & Goddard III
$GGA_C group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets GGA correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
ACGGA = acGGA, asymptotically corrected GGA correlation
ACGGAP = acGGA+, asymptotically corrected GGA correlation+
AM05 = Armiento & Mattsson 05
APBE = mu fixed from the semiclassical neutral atom
BMK = Boese-Martin for kinetics
CCDF = ccDF: coupled-cluster motivated density functional
CHACHIYO = Chachiyo simple GGA correlation
CS1 = A dynamical correlation functional
FT97 = Filatov & Thiel correlation
GAM = GAM functional from Minnesota
GAPC = GapC
GAPLOC = Gaploc
HCTH_A = HCTH-A
HTAU_HCTH = correlation part of hyb-tau-hcth
LM = Langreth & Mehl
LYP = Lee, Yang & Parr
LYPR = Short-range LYP by Ai, Fang, and Su
MGGAC = beta fitted to LC20 to be used with MGGAC
N12 = Minnesota N12 functional
N12_SX = Minnesota N12-SX functional
OPTC = Optimized correlation functional of Cohen and Hand
OP_B88 = one-parameter progressive functional (B88 version)
OP_G96 = one-parameter progressive functional (G96 version)
OP_PBE = one-parameter progressive functional (PBE version)
OP_PW91 = one-parameter progressive functional (PW91 version
OP_XALPHA = one-parameter progressive functional (Xalpha versi
P86 = Perdew 86
P86VWN = Perdew 86 based on VWN5 correlation
P86VWN_FT = Perdew 86 based on VWN5 correlation, with more acc
P86_FT = Perdew 86 with more accurate value for ftilde
PBE = Perdew, Burke & Ernzerhof
PBEFE = PBE for formation energies
PBEINT = PBE for hybrid interfaces
PBELOC = Semilocal dynamical correlation
PBE_JRGX = Reparametrized PBE by Pedroza, Silva & Capelle
PBE_MOL = Reparametrized PBE by del Campo, Gazquez, Trickey
PBE_SOL = Perdew, Burke & Ernzerhof SOL
PBE_VWN = Perdew, Burke & Ernzerhof based on VWN correlation
PW91 = Perdew & Wang 91
Q2D = Chiodo et al
REGTPSS = regularized TPSS correlation
REVTCA = Tognetti, Cortona, Adamo (revised)
RGE2 = Regularized PBE
SCAN_E0 = GGA component of SCAN
SG4 = Semiclassical GGA at fourth order
SOGGA11 = Second-order generalized gradient approximation 20
SOGGA11_X = To be used with HYB_GGA_X_SOGGA11_X
SPBE = PBE correlation to be used with the SSB exchange
TAU_HCTH = correlation part of tau-hcth
TCA = Tognetti, Cortona, Adamo
TM_LYP = Takkar and McCarthy reparametrization
TM_PBE = Thakkar and McCarthy reparametrization
W94 = Wilson 94 (Eq. 25)
WI = Wilson & Ivanov
WI0 = Wilson & Ivanov initial version
WL = Wilson & Levy
XPBE = Extended PBE by Xu & Goddard III
ZPBEINT = spin-dependent gradient correction to PBEint
ZPBESOL = spin-dependent gradient correction to PBEsol
ZVPBEINT = another spin-dependent correction to PBEint
ZVPBELOC = PBEloc variation with enhanced compatibility with
ZVPBESOL = another spin-dependent correction to PBEsol
$GGA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets GGA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
B97_D = Becke 97-D
B97_GGA1 = Becke 97 GGA-1
EDF1 = EDF1
HCTH_120 = HCTH/120
HCTH_147 = HCTH/147
HCTH_407 = HCTH/407
HCTH_407P = HCTH/407+
HCTH_93 = HCTH/93
HCTH_P14 = HCTH p=1/4
HCTH_P76 = HCTH p=7/6
HLE16 = high local exchange 2016
KT1 = Keal and Tozer, version 1
KT2 = Keal and Tozer, version 2
KT3 = Keal and Tozer, version 3
MOHLYP = Functional for organometallic chemistry
MOHLYP2 = Functional for barrier heights
MPWLYP1W = mPWLYP1w
NCAP = NCAP exchange + P86 correlation
OBLYP_D = oBLYP-D functional of Goerigk and Grimme
OPBE_D = oPBE-D functional of Goerigk and Grimme
OPWLYP_D = oPWLYP-D functional of Goerigk and Grimme
PBE1W = PBE1W
PBELYP1W = PBELYP1W
TH1 = Tozer and Handy v. 1
TH2 = Tozer and Handy v. 2
TH3 = Tozer and Handy v. 3
TH4 = Tozer and Handy v. 4
TH_FC = Tozer and Handy v. FC
TH_FCFO = Tozer and Handy v. FCFO
TH_FCO = Tozer and Handy v. FCO
TH_FL = Tozer and Handy v. FL
XLYP = XLYP
$HGGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets hybrid GGA exchange
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
S12H = Swart 2012 hybrid exchange
SOGGA11_X = Hybrid based on SOGGA11 form
$HGGA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets hybrid GGA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
APBE0 = Hybrid based on APBE
APF = APF hybrid functional
B1LYP = B1LYP
B1PW91 = B1PW91
B1WC = B1WC
B3LYP = B3LYP
B3LYP3 = B3LYP with VWN functional 3 instead of RPA
B3LYP5 = B3LYP with VWN functional 5 instead of RPA
B3LYPS = B3LYP*
B3LYP_MCM1 = B3LYP-MCM1
B3LYP_MCM2 = B3LYP-MCM2
B3P86 = B3P86
B3PW91 = The original (ACM, B3PW91) hybrid of Becke
B5050LYP = B5050LYP
B97 = Becke 97
B97_1 = Becke 97-1
B97_1P = version of B97 by Cohen and Handy
B97_2 = Becke 97-2
B97_3 = Becke 97-3
B97_K = Boese-Martin for Kinetics
BHANDH = BHandH i.e. BHLYP
BHANDHLYP = BHandHLYP
BLYP35 = BLYP35
CAP0 = Correct Asymptotic Potential hybrid
EDF2 = EDF2
HAPBE = Hybrid based in APBE and zvPBEloc
HFLYP = HF + LYP correlation
HPBEINT = hPBEint
KMLYP = Kang-Musgrave hybrid
MB3LYP_RC04 = B3LYP with RC04 LDA
MPW1K = mPW1K
MPW1LYP = mPW1LYP
MPW1PBE = mPW1PBE
MPW1PW = mPW1PW
MPW3LYP = MPW3LYP
MPW3PW = MPW3PW of Adamo & Barone
MPWLYP1M = MPW with 1 par. for metals/LYP
O3LYP = O3LYP
PBE0_13 = PBE0-1/3
PBE38 = PBE38: PBE0 with 3/8 = 37.5% exact exchange
PBE50 = PBE50
PBEB0 = PBEbeta0
PBEH = PBEH (PBE0)
PBE_2X = PBE-2X: PBE0 with 56% exact exchange
PBE_MOL0 = PBEmol0
PBE_MOLB0 = PBEmolbeta0
PBE_SOL0 = PBEsol0
QTP17 = Global hybrid for vertical ionization potentials
REVB3LYP = Revised B3LYP
SB98_1A = SB98 (1a)
SB98_1B = SB98 (1b)
SB98_1C = SB98 (1c)
SB98_2A = SB98 (2a)
SB98_2B = SB98 (2b)
SB98_2C = SB98 (2c)
WC04 = hybrid fitted to carbon NMR shifts
WP04 = hybrid fitted to proton NMR shifts
X3LYP = X3LYP
$MGGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets meta-GGA exchange
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
BLOC = functional with balanced localization
GVT4 = GVT4 (X part of VSXC)
GX = GX functional of Loos
HLTA = Half-and-half meta-LDAized LDA exchange by Lehtola
LTA = Local tau approximation
M06_L = Minnesota M06-L exchange functional
M11_L = Minnesota M11-L exchange functional
MBEEF = mBEEF exchange
MBR = modified Becke-Roussel by Patra et al
MBRXC_BG = Modified Becke-Roussel for band gaps - cuspless ho
MBRXH_BG = Modified Becke-Roussel for band gaps - hydrogen ho
MGGAC = MGGAC of Patras et al
MN12_L = Minnesota MN12-L exchange functional
MN15_L = Minnesota MN15-L exchange functional
MODTPSS = Modified Tao, Perdew, Staroverov & Scuseria
MS0 = MS exchange of Sun, Xiao, and Ruzsinszky
MS1 = MS1 exchange of Sun, et al
MS2 = MS2 exchange of Sun, et al
MS2B = MS2beta exchange of Furness and Sun
MS2BS = MS2beta* exchange of Furness and Sun
MS2_REV = MS2 exchange of Sun, et al with revised value for
MTASK = modified TASK exchange
MVS = MVS exchange of Sun, Perdew, and Ruzsinszky
MVSB = MVSbeta exchange by Furness and Sun
MVSBS = MVSbeta* exchange by Furness and Sun
PBE_GX = PBE-GX functional of Loos
PKZB = Perdew, Kurth, Zupan, and Blaha
R2SCAN = Re-regularized SCAN exchange by Furness et al
REGTM = Regularized Tao and Mo exchange
REGTPSS = Regularized TPSS
REVM06_L = Minnesota revM06-L exchange functional
REVSCAN = revised SCAN
REVTM = revised Tao and Mo 2016 exchange
REVTPSS = revised Tao, Perdew, Staroverov & Scuseria
RSCAN = Regularized SCAN exchange by Bartok and Yates
RTPSS = TPSS for surface adsorption
SA_TPSS = TPSS with correct surface asymptotics
SCAN = SCAN exchange of Sun, Ruzsinszky, and Perdew
TASK = TASK exchange of Aschebrock and Kuemmel
TAU_HCTH = tau-HCTH from Boese and Handy
TH = Tsuneda and Hirao
TLDA = LDA-type exchange with tau-dependent potential
TM = Tao and Mo 2016 exchange
TPSS = Tao, Perdew, Staroverov & Scuseria
VT84 = meta-GGA version of VT{8,4} GGA
$MGGA_C group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets meta-GGA correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
B88 = Meta-GGA correlation by Becke
BC95 = Becke correlation 95
DLDF = Dispersionless Density Functional
HLTAPW = Half-and-half meta-LDAized PW correlation by Lehto
KCIS = Krieger, Chen, Iafrate, and Savin
KCISK = Krieger, Chen, and Kurth
M05 = Minnesota M05 correlation functional
M05_2X = Minnesota M05-2X correlation functional
M06 = Minnesota M06 correlation functional
M06_2X = Minnesota M06-2X correlation functional
M06_HF = Minnesota M06-HF correlation functional
M06_L = Minnesota M06-L correlation functional
M06_SX = Minnesota M06-SX correlation functional
M08_HX = Minnesota M08 correlation functional
M08_SO = Minnesota M08-SO correlation functional
M11 = Minnesota M11 correlation functional
M11_L = Minnesota M11-L correlation functional
MN12_L = Minnesota MN12-L correlation functional
MN12_SX = Minnesota MN12-SX correlation functional
MN15 = Minnesota MN15 correlation functional
MN15_L = Minnesota MN15-L correlation functional
PKZB = Perdew, Kurth, Zupan, and Blaha
R2SCAN = Re-regularized SCAN correlation by Furness et al
REVM06 = Revised Minnesota M06 correlation functional
REVM06_L = Minnesota revM06-L correlation functional
REVM11 = Revised Minnesota M11 correlation functional
REVSCAN = revised SCAN
REVTM = revised Tao and Mo 2016 exchange
REVTPSS = revised TPSS correlation
RSCAN = Regularized SCAN correlation by Bartok and Yates
SCAN = SCAN correlation of Sun, Ruzsinszky, and Perdew
TM = Tao and Mo 2016 correlation
TPSS = Tao, Perdew, Staroverov & Scuseria
TPSSLOC = Semilocal dynamical correlation
VSXC = VSXC (correlation part)
$MGGA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets meta-GGA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
HLE17 = high local exchange 2017
OTPSS_D = oTPSS-D functional of Goerigk and Grimme
TPSSLYP1W = TPSSLYP1W
$HMGGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets hybrid meta-GGA exchange
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
BMK = Boese-Martin for kinetics
DLDF = Dispersionless Density Functional
M05 = Minnesota M05 hybrid exchange functional
M05_2X = Minnesota M05-2X hybrid exchange functional
M06 = Minnesota M06 hybrid exchange functional
M06_2X = Minnesota M06-2X hybrid exchange functional
M06_HF = Minnesota M06-HF hybrid exchange functional
M08_HX = Minnesota M08-HX hybrid exchange functional
M08_SO = Minnesota M08-SO hybrid exchange functional
MN15 = Minnesota MN15 hybrid exchange functional
MS2H = MS2 hybrid exchange of Sun, et al
MVSH = MVSh hybrid exchange functional
REVM06 = Revised Minnesota M06 hybrid exchange functional
REVSCAN0 = revised SCAN hybrid exchange (SCAN0)
SCAN0 = SCAN hybrid exchange (SCAN0)
TAU_HCTH = Hybrid version of tau-HCTH
$HMGGA_XC group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets hybrid meta-GGA exchange-correlation
type of functionals with any coefficients as a double value.
Please, check the references of used functionals by yourself.
The available functionals in this group are next:
B0KCIS = Hybrid based on KCIS
B86B95 = Mixture of B86 with BC95
B88B95 = Mixture of B88 with BC95 (B1B95)
BB1K = Mixture of B88 with BC95 from Zhao and Truhlar
MPW1B95 = Mixture of mPW91 with BC95 from Zhao and Truhlar
MPW1KCIS = MPW1KCIS for barrier heights
MPWB1K = Mixture of mPW91 with BC95 for kinetics
MPWKCIS1K = MPWKCIS1K for barrier heights
PBE1KCIS = PBE1KCIS for binding energies
PW6B95 = Mixture of PW91 with BC95 from Zhao and Truhlar
PW86B95 = Mixture of PW86 with BC95
PWB6K = Mixture of PW91 with BC95 from Zhao and Truhlar fo
REVTPSSH = revTPSSh
TPSS0 = TPSS0 with 25% exact exchange
TPSS1KCIS = TPSS1KCIS for thermochemistry and kinetics
TPSSH = TPSSh
X1B95 = Mixture of X with BC95
XB1K = Mixture of X with BC95 for kinetics
944 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.