$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.
Due to this group uses a non-standard input file reader
the interface between LibXC and GAMESS can be compiled using
with following compilers: GCC (since 5.0.0),
Intel (tested since 15.0), and
IBM XL (tested since 15.1).
The correct compilation is not guaranteed with lower versions
or 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: This GAMESS extension is not supported by following
compilers and versions:
1) PGI (all versions)
2) GCC (before 5.0.0, e.g. 4.9.4)
* * * 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 choosen functional. By default,
it is set to blank line. If it is not
presented 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.
= PBE Perdew, Becke, Ernzerhof exchange correlation funct
= PBEPBE alias for PBE
= SLATER Slater excange
= TETER TETER LDA functional
= KSDT KSDT LDA functional
= GDSMFB GDSMFB LDA functional
= ZLP-20 Zhao, Levy, Parr LDA functional
= ZLP-21 Zhao, Levy, Parr mGGA functional
= BN05 Baer and Neuhauser LDA functional
= LDA0 0.25HF+0.75Slater + 1.0PW_mod correlation
= CAM-LDA0 CAM-LDA functional
= KT1 Keal and Tozer version 1
= KT2 Keal and Tozer version 2
= KT3 Keal and Tozer version 3
= TH1 Tozer and Handy v. 1
= TH2 Tozer and Handy v. 2
= TH3 Tozer and Handy v. 3
= TH4 Tozer and Handy v. 4
= XLYP Slater+B88+PW91X+LYP
= EDF1 Empirical functional
= PBE1W PBE fitted for water
= MPWLYP1W Also fitter for water
= PBELYP1W Also fitter for water
= MOHLYP Functional for organometallic chemistry
= MOHLYP-2 Functional for barrier heights
= MOHLYP2 Alias for MOHLYP-2
= LB07 Livshits and Baer, empirical functional
= HLE16 high local exchange from Minnesota group
= NCAP Nearly correct asymptotic potential + P86 correlati
= 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
= HCTH-A one of the first HCTH
= HCTH-P76 HCTH p=7/6
= HCTH-P14 HCTH p=1/4
= CHACHIYO CHACHIYO GGA functional
= SOGGA11 Second-order GGA functional
= BLYP Becke88 + LYP
= OLYP O + LYP
= GAM GAM from Minnesota group
= AM05 Armiento & Mattsson GGA forsolid physics
= PW91 Perder Wang 91 GGA exchange correlation functional
= N12 N12 from Minnesota
= SOGGA11-X SOGGA11 with exact exchange part
= SOGGA11X alias for SOGGA11-X
= N12-SX N12 with screened exchange
= N12SX alias for N12-SX
= 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
= PBESOL PBE for equilibrium properties
= B3PW91 original B3 functional scheme with PW91 correlation
= B3LYPV1R Gaussian's version of B3LYP (VWN1_RPA)
= B3LYPV3 B3LYP with VWN3 LDA corr. part
= B3LYPV5 GAMESS-US's version of B3LYP (VWN5)
= O3LYP Hybrid functional for firstârow transition metals
= X3LYP For nonbond interactions and thermodynamic properti
= APF 0.411*B3PW91 + 0.598*PBE0
= B1LYP 0.25HF+0.75Becke88 + LYP
= B1PW91 0.25HF+0.75Becke88 + PW91C
= BHH 0.5HF + 0.5Becke88
= BHHLYP 0.5HF + 0.5Becke88 + LYP
= B1WC 0.16HF+0.84WC + PBE_C
= REVB3LYP Revised B3LYP
= B3LYP* B3LYP* functional
= B3LYPS alias for B3LYP*
= B3LYP5 B3LYP functional with VWN5
= B50LYP 0.5HF + 0.5Becke88 + LYP+VWN
= B5050LYP alias for B50LYP
= KMLYP Kang-Musgrave hybrid
= MPW1K mixture of mPW91 and PW91 optimized for kinetics
= MPW3PW mixture with the mPW functional
= MPW3PW91 alias for MPW3PW
= MPW1PW Becke 1-parameter mixture of mPW91 and PW91
= MPW1PW91 alias for MPW1PW
= MPW3LYP mixture of mPW and LYP
= MPWLYP1M MPW with 1 par. for metals/LYP
= MPW1LYP Becke 1-parameter mixture of mPW91 and LYP
= MPW1PBE Becke 1-parameter mixture of mPW91 and LYP
= 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
= WB97 Chai and Head-Gordon
= WB97X Chai and Head-Gordon
= WC04 hybrid fitted to carbon NMR shifts
= WP04 hybrid fitted to proton NMR shifts
= 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 CAM version of B3LYP
= CAMB3LYP alias for CAM-B3LYP
= TUNCAM-B3LYP CAM version of B3LYP tuned for excitations
= TUNEDCAM-B3LYP alias for TUNCAM-B3LYP
= QTP17 global hybrid for vertical ionization potentials
= LRC-WPBEH Long-range corrected functional
= LRC-WPBE Long-range corrected functional
= LC-WPBE Long-range corrected functional
= LCWPBE alias for LCWPBE
= HPBEINT HPBEINT
= EDF2 Hybrid empirical functional
= CAP0 Correct Asymptotic Potential hybrid
= 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
= RCAM-B3LYP Similar to CAM-B3LYP, but trying to reduce
the many-electron self-interaction
= RCAMB3LYP alias for RCAM-B3LYP
= CAM-PBEH CAM version of PBEH
= LC-QTP LC version of CAM-QTP
= LC-BLYP LC-BLYP
= HTBS Haas, Tran, Blaha, and Schwarz
= WC Wu & Cohen GGA functional
= DLDF Dispersion free functional
= MN12-SX MN12 with screened exchange
= MN12SX alias for MN12-SX
= MN12-L MN12 without exact exchange part
= MN12L alias for MN12-L
= M11-L local M11
= M11L alias for M11-L
= M11 Intended for main group thermochemistry,
kinetics and non-covalent interactions
= M08-SO Intended for main group thermochemistry,
kinetics and non-covalent interactions
= M08-HX Intended for main group thermochemistry,
kinetics and non-covalent interactions
= REVM11 revised M11
= TPSS Tao, Perdew, Staroverov & Scuseria
= TAUHCTH tau-HCTH from Boese and Handy
= THCTH alias for TAUHCTH
= REVTPSS revised TPSS
= PKZB Perdew, Kurth, Zupan, and Blaha
= MS0 MS of Sun, Xiao, and Ruzsinszky
= MS1 MS of Sun, et al
= MS2 MS of Sun, et al
= M06-L M06 without exact exchange
= M06L alias for M06L
= M06-HF M06 with 100% of exact exchange
= M06HF alias for M06-HF
= M06 M06 with 27% of exact exchange
= M06-2X M06 with 54% of exact exchange
= M062X alias for M06-2X
= M05 M06 with 28% of exact exchange
= M05-2X M06 with 56% of exact exchange
= M052X alias for M05-2X
= MODTPSS Modified TPSS
= TPSSLOC Semilocal dynamical correlation
= TPSS-LOC alias for TPSSLOC
= TM Tao and Mo
= MVS MVS of Sun, Perdew, and Ruzsinszky
= MN15-L MN15 without exact exchange
= MN15L alias for MN15-L
= SCAN Strongly Constrained and Appropriately Normed
= MN15 density functional with broad accuracy for multi-re
and single-reference systems and noncovalent in
= REVM06-L Revised M06-L
= REVM06L alias for REVM06-L
= MS2B MS2beta by Furness and Sun
= MS2B* MS2beta* by Furness and Sun
= MS2BS alias for MS2B*
= MVSB MVSBeta of Furness and Sun
= MVSB* MVSBeta* of Furness and Sun
= MVSBS alias for MVSBeta*
= REVM06 revised M06
= RSCAN regularized SCAN
= REGSCAN alias for RSCAN
= REVSCAN revised SCAN
= REVTM revised Tao and Mo
= MS2H hybrid, based on MS2
= SCAN0 0.25HF + 0.75SCANX + SCANC
= REVSCAN0 0.25HF + 0.75revSCANX + revSCANC
= 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
= MVSH Hybrid, based on MVS
= RTPSS Revised TPSS by Garza, Bell and Head-Gordon
= REGTPSS Regularized TPSS
= TPSSLYP1W TPSSLYP fitted for water
= HLE17 high local exchange 2017
= 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
= 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
= X1BC95 Mixture of X with BC95
= X1B95 alias X1B95
= XB1K Mixture of X 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
= TPSSH hybrid TPSS (0.1HF)
= REVTPSSH hybrid revTPSS (0.1HF)
= B0KCIS Hybrid based on KCIS
= MPW1KCIS Modified Perdew-Wang+KCIS hybrid
= MPWKCIS1K Modified Perdew-Wang + KCIS hybrid with more exact
= PBE1KCIS Perdew-Burke-Ernzerhof + KCIS hybrid
= TPSS1KCIS TPSS hybrid with KCIS correlation
= VSXC VSxc from Van Voorhis and Scuseria
= 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
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
SLATER = EXCHANGE
XALPHA = SLATER XALPHA
2D = EXCHANGE IN 2D
REL = RELATIVISTIC EXCHANGE
ERF = ATTENUATED EXCHANGE LDA (ERF)
RAE = RAE SELF-ENERGY CORRECTED EXCHANGE
SLOC = SIMPLE LOCAL MODEL FOR SLATER POTENTIAL
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
WIGNER = WIGNER PARAMETRIZATION
RPA = RANDOM PHASE APPROXIMATION
HL = HEDIN & LUNDQVIST
GL = GUNNARSON & LUNDQVIST
VWN = VOSKO, WILK, & NUSAIR (5)
VWN_RPA = VOSKO, WILK, & NUSAIR (RPA)
PZ = PERDEW & ZUNGER
PZ_MOD = PERDEW & ZUNGER (MODIFIED)
OB_PZ = ORTIZ & BALLONE (PZ)
PW = PERDEW & WANG
PW_MOD = PERDEW & WANG (MODIFIED)
OB_PW = ORTIZ & BALLONE (PW)
VBH = VON BARTH & HEDIN
ML1 = MODIFIED LSD (VERSION 1) OF PROYNOV AND SALAHUB
ML2 = MODIFIED LSD (VERSION 2) OF PROYNOV AND SALAHUB
GOMBAS = GOMBAS PARAMETRIZATION
PW_RPA = PERDEW & WANG FIT OF THE RPA
RC04 = RAGOT-CORTONA
VWN_1 = VOSKO, WILK, & NUSAIR (1)
VWN_2 = VOSKO, WILK, & NUSAIR (2)
VWN_3 = VOSKO, WILK, & NUSAIR (3)
VWN_4 = VOSKO, WILK, & NUSAIR (4)
CHACHIYO = CHACHIYO SIMPLE 2 PARAMETER CORRELATION
LP96 = LIU-PARR CORRELATION
CHACHIYO_MOD = CHACHIYO SIMPLE 2 PARAMETER CORRELATION WITH MODIF
KARASIEV_MOD = KARASIEV REPARAMETERIZATION OF CHACHIYO WITH MODIF
MCWEENY = MCWEENY 76
BR78 = BRUAL & ROTHSTEIN 78
PK09 = PROYNOV AND KONG 2009
OW_LYP = WIGNER WITH CORRESPONDING LYP PARAMETERS
OW = OPTIMIZED WIGNER
GK72 = GORDON AND KIM 1972
KARASIEV = KARASIEV REPARAMETERIZATION OF CHACHIYO
PMGB06 = LONG-RANGE LDA CORRELATION FUNCTIONAL
UPW92 = RUGGERI, RIOS, AND ALAVI UNRESTRICTED FIT
RPW92 = RUGGERI, RIOS, AND ALAVI RESTRICTED FIT
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
TETER93 = TETER 93 PARAMETRIZATION
ZLP = ZHAO, LEVY & PARR, EQ. (20)
KSDT = KARASIEV ET AL. PARAMETRIZATION
LP_A = LEE-PARR REPARAMETRIZATION B
LP_B = LEE-PARR REPARAMETRIZATION B
GDSMFB = GROTH ET AL. PARAMETRIZATION
BN05 = BAER AND NEUHAUSER, GAMMA=1
TIH = NEURAL NETWORK LDA FROM TOZER ET AL
LDA0 = LDA0: HYBRID LDA EXCHANGE
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
LDA0 = LDA0: HYBRID LDA EXCHANGE
============================================================
$GGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets GGA excgange
type of functionals with any coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
GAM = GAM FUNCTIONAL FROM MINNESOTA
HCTH_A = HCTH-A
EV93 = ENGEL AND VOSKO
BCGP = BURKE, CANCIO, GOULD, AND PITTALIS
LAMBDA_OC2_N = LAMBDA_OC2(N) VERSION OF PBE
B86_R = REVISED BECKE 86 XALPHA,BETA,GAMMA (WITH MOD. GRAD
LAMBDA_CH_N = LAMBDA_CH(N) VERSION OF PBE
LAMBDA_LO_N = LAMBDA_LO(N) VERSION OF PBE
HJS_B88_V2 = HJS SCREENED EXCHANGE CORRECTED B88 VERSION
Q2D = CHIODO ET AL
PBE_MOL = DEL CAMPO, GAZQUEZ, TRICKEY AND VELA (PBE-LIKE)
AK13 = ARMIENTO & KUEMMEL 2013
LV_RPW86 = BERLAND AND HYLDGAARD
PBE_TCA = PBE REVISED BY TOGNETTI ET AL
PBEINT = PBE FOR HYBRID INTERFACES
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
N12 = N12 FUNCTIONAL FROM MINNESOTA
SSB_SW = SWART, SOLA AND BICKELHAUPT CORRECTION TO PBE
SSB = SWART, SOLA AND BICKELHAUPT
SSB_D = SWART, SOLA AND BICKELHAUPT DISPERSION
BPCCAC = BPCCAC (GRAC FOR THE ENERGY)
PBE = PERDEW, BURKE & ERNZERHOF EXCHANGE
PBE_R = PERDEW, BURKE & ERNZERHOF EXCHANGE (REVISED)
B86 = BECKE 86 XALPHA,BETA,GAMMA
HERMAN = HERMAN ET AL ORIGINAL GGA
B86_MGC = BECKE 86 XALPHA,BETA,GAMMA (WITH MOD. GRAD. CORREC
B88 = BECKE 88
G96 = GILL 96
PW86 = PERDEW & WANG 86
PW91 = PERDEW & WANG 91
OPTX = HANDY & COHEN OPTX 01
DK87_R1 = DEPRISTO & KRESS 87 (VERSION R1)
DK87_R2 = DEPRISTO & KRESS 87 (VERSION R2)
LG93 = LACKS & GORDON 93
FT97_A = FILATOV & THIEL 97 (VERSION A)
FT97_B = FILATOV & THIEL 97 (VERSION B)
PBE_SOL = PERDEW, BURKE & ERNZERHOF EXCHANGE (SOLIDS)
RPBE = HAMMER, HANSEN & NORSKOV (PBE-LIKE)
WC = WU & COHEN
MPW91 = MODIFIED FORM OF PW91 BY ADAMO & BARONE
AM05 = ARMIENTO & MATTSSON 05 EXCHANGE
PBEA = MADSEN (PBE-LIKE)
MPBE = ADAMO & BARONE MODIFICATION TO PBE
XPBE = XPBE REPARAMETRIZATION BY XU & GODDARD
BAYESIAN = BAYESIAN BEST FIT FOR THE ENHANCEMENT FACTOR
PBE_JSJR = JSJR REPARAMETRIZATION BY PEDROZA, SILVA & CAPELLE
RGE2 = REGULARIZED PBE
RPW86 = REFITTED PERDEW & WANG 86
KT1 = EXCHANGE PART OF KEAL AND TOZER VERSION 1
MB88 = MODIFIED BECKE 88 FOR PROTON TRANSFER
SOGGA = SECOND-ORDER GENERALIZED GRADIENT APPROXIMATION
SOGGA11 = SECOND-ORDER GENERALIZED GRADIENT APPROXIMATION 20
C09X = C09X TO BE USED WITH THE VDW OF RUTGERS-CHALMERS
LB = VAN LEEUWEN & BAERENDS
LSPBE = PW91-LIKE EXCHANGE WITH SIMPLE ANALYTICAL FORM
LSRPBE = PW91-LIKE MODIFICATION OF RPBE
B88_6311G = BECKE 88 REOPTIMIZED WITH 6-311G** BASIS SET
NCAP = NEARLY CORRECT ASYMPTOTIC POTENTIAL
LBM = VAN LEEUWEN & BAERENDS MODIFIED
OL2 = EXCHANGE FORM BASED ON OU-YANG AND LEVY V.2
APBE = MU FIXED FROM THE SEMICLASSICAL NEUTRAL ATOM
HTBS = HAAS, TRAN, BLAHA, AND SCHWARZ
AIRY = CONSTANTIN ET AL BASED ON THE AIRY GAS
LAG = LOCAL AIRY GAS
ECMV92 = ENGEL, CHEVARY, MACDONALD, AND VOSKO
PBEFE = PBE FOR FORMATION ENERGIES
CAP = CORRECT ASYMPTOTIC POTENTIAL
EB88 = NON-EMPIRICAL (EXCOGITATED) B88 FUNCTIONAL OF BECK
PBETRANS = GRADIENT-BASED INTERPOLATION BETWEEN PBE AND REVPB
CHACHIYO = CHACHIYO EXCHANGE
S12G = SWART 2012 GGA EXCHANGE
WPBEH = SHORT-RANGE VERSION OF THE PBE
HJS_PBE = HJS SCREENED EXCHANGE PBE VERSION
HJS_PBE_SOL = HJS SCREENED EXCHANGE PBE_SOL VERSION
HJS_B88 = HJS SCREENED EXCHANGE B88 VERSION
HJS_B97X = HJS SCREENED EXCHANGE B97X VERSION
ITYH = SHORT-RANGE RECIPE B88 FUNCTIONALS - ERF
SFAT = SHORT-RANGE RECIPE FOR PBE FUNCTIONAL
SG4 = SEMICLASSICAL GGA AT FOURTH ORDER
GG99 = GILBERT AND GILL 1999
PBEPOW = PBE POWER
KGG99 = GILBERT AND GILL 1999 (MIXED)
B88M = BECKE 88 REOPTIMIZED TO BE USED WITH MGGA_C_TAU1
SFAT_PBE = SHORT-RANGE RECIPE FOR PBE FUNCTIONAL
FD_LB94 = FUNCTIONAL DERIVATIVE RECOVERED FROM THE STRAY LB9
FD_REVLB94 = REVISED FD_LB94
LCGAU = LONG-RANGE GAUSSIAN
LCGAU_CORE = LONG-RANGE GAUSSIAN FITTED TO CORE EXCITATIONS
LC2GAU = LONG-RANGE GAUSSIAN 2
N12_SX = N12-SX FUNCTIONAL FROM MINNESOTA
SOGGA11_X = HYBRID BASED ON SOGGA11 FORM
S12H = SWART 2012 GGA HYBRID EXCHANGE
LTA = LOCAL TAU APPROXIMATION OF ERNZERHOF & SCUSERIA
TPSS = TAO, PERDEW, STAROVEROV & SCUSERIA EXCHANGE
M06_L = M06-L EXCHANGE FUNCTIONAL FROM MINNESOTA
GVT4 = GVT4 FROM VAN VOORHIS AND SCUSERIA
TAU_HCTH = TAU-HCTH FROM BOESE AND HANDY
BR89 = BECKE-ROUSSEL 89, GAMMA = 0.8
BJ06 = BECKE & JOHNSON CORRECTION TO BECKE-ROUSSEL 89
TB09 = TRAN & BLAHA CORRECTION TO BECKE & JOHNSON
RPP09 = RASANEN, PITTALIS, AND PROETTO CORRECTION TO BECKE
REVTPSS = REVISED TAO, PERDEW, STAROVEROV & SCUSERIA EXCHANG
PKZB = PERDEW, KURTH, ZUPAN, AND BLAHA
BR89_1 = BECKE-ROUSSEL 89, GAMMA = 1.0
MS0 = MS EXCHANGE OF SUN, XIAO, AND RUZSINSZKY
MS1 = MS1 EXCHANGE OF SUN, ET AL
MS2 = MS2 EXCHANGE OF SUN, ET AL
M11_L = M11-L EXCHANGE FUNCTIONAL FROM MINNESOTA
MN12_L = MN12-L EXCHANGE FUNCTIONAL FROM MINNESOTA
MK00 = EXCHANGE FOR ACCURATE VIRTUAL ORBITAL ENERGIES
MK00B = EXCHANGE FOR ACCURATE VIRTUAL ORBITAL ENERGIES (V.
BLOC = FUNCTIONAL WITH BALANCED LOCALIZATION
MODTPSS = MODIFIED TAO, PERDEW, STAROVEROV & SCUSERIA EXCHAN
MBEEF = MBEEF EXCHANGE
MVS = MVS EXCHANGE OF SUN, PERDEW, AND RUZSINSZKY
MN15_L = MN15-L EXHANGE FUNCTIONAL FROM MINNESOTA
SCAN = SCAN EXCHANGE OF SUN, RUZSINSZKY, AND PERDEW
B00 = BECKE 2000
REVM06_L = REVISED M06-L EXCHANGE FUNCTIONAL FROM MINNESOTA
RTPSS = REVISED TPSS EXCHANGE BY GARZA, BELL AND HEAD-GORD
MS2B = MS2BETA EXCHANGE BY FURNESS AND SUN
MS2BS = MS2BETA* EXCHANGE BY FURNESS AND SUN
MVSB = MVSBETA EXCHANGE OF FURNESS AND SUN
MVSBS = MVSBETA* EXCHANGE OF FURNESS AND SUN
RSCAN = REGULARIZED SCAN EXCHANGE
TM = TAO AND MO 2016 EXCHANGE
VT84 = META-GGA VERSION OF VT{8,4} GGA
SA_TPSS = TPSS WITH CORRECT SURFACE ASYMPTOTICS
GX = GX FUNCTIONAL OF LOOS
PBE_GX = PBE-GX FUNCTIONAL OF LOOS
REVSCAN = REVISED SCAN
BR89_EXPLICIT = BECKE-ROUSSEL 89 WITH AN EXPLICIT INVERSION OF X(Y
BR89_EXPLICIT_1 = BECKE-ROUSSEL 89 WITH AN EXPLICIT INVERSION OF X(Y
REGTPSS = REGULARIZED TPSS
TLDA = LDA-TYPE EXCHANGE WITH TAU-DEPENDENT POTENTIAL
EDMGGA = TAO 2001
GDME_NV = GENERALIZED DENSITY-MATRIX WITH A=1/2
RLDA = REPARAMETRIZED LOCAL-DENSITY APPROXIMATION
GDME_0 = GENERALIZED DENSITY-MATRIX WITH A=0
GDME_KOS = GENERALIZED DENSITY-MATRIX WITH A=0.00638
GDME_VT = VARIED-TERMS (VT) MGGA OF KOEHL, ODOM, AND SCUSERI
REVTM = REVISED TAO AND MO 2016 EXCHANGE
MBRXC_BG = MODIFIED BECKE-ROUSSEL FOR BAND GAPS - CUSPLESS HO
MBRXH_BG = MODIFIED BECKE-ROUSSEL FOR BAND GAPS - HYDROGEN HO
SCANL = DEORBITALIZED SCAN EXCHANGE
REVSCANL = DEORBITALIZED REVSCAN EXCHANGE
TASK = TASK EXCHANGE OF ASCHEBROCK AND KUEMMEL
MGGAC = MGGAC OF PATRAS ET AL
DLDF = DISPERSIONLESS DENSITY FUNCTIONAL
MS2H = MS2 HYBRID EXCHANGE OF SUN, ET AL
MN12_SX = MN12-SX HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
SCAN0 = SCAN HYBRID EXCHANGE
MN15 = MN15 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
BMK = BOESE-MARTIN FOR KINETICS
TAU_HCTH = HYBRID VERSION OF TAU-HCTH
M08_HX = M08-HX EXCHANGE FUNCTIONAL FROM MINNESOTA
M08_SO = M08-SO EXCHANGE FUNCTIONAL FROM MINNESOTA
M11 = M11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM11 = REVM11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM06 = REVISED M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNES
M05 = M05 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M05_2X = M05-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_HF = M06-HF HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06 = M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_2X = M06-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
MVSH = MVSH HYBRID
REVSCAN0 = REVISED SCAN HYBRID EXCHANGE
JS18 = A SCREENED VERSION OF TM
PJS18 = A SCREENED VERSION OF TM
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
GAM = GAM FUNCTIONAL FROM MINNESOTA
ACGGA = ACGGA, ASYMPTOTICALLY CORRECTED GGA
Q2D = CHIODO ET AL
ZPBEINT = SPIN-DEPENDENT GRADIENT CORRECTION TO PBEINT
PBEINT = PBE FOR HYBRID INTERFACES
ZPBESOL = SPIN-DEPENDENT GRADIENT CORRECTION TO PBESOL
N12_SX = N12-SX FUNCTIONAL FROM MINNESOTA
N12 = N12 FUNCTIONAL FROM MINNESOTA
REGTPSS = REGULARIZED TPSS CORRELATION (EX-VPBE)
OP_XALPHA = ONE-PARAMETER PROGRESSIVE FUNCTIONAL (XALPHA VERSI
OP_G96 = ONE-PARAMETER PROGRESSIVE FUNCTIONAL (G96 VERSION)
OP_PBE = ONE-PARAMETER PROGRESSIVE FUNCTIONAL (PBE VERSION)
OP_B88 = ONE-PARAMETER PROGRESSIVE FUNCTIONAL (B88 VERSION)
FT97 = FILATOV & THIEL CORRELATION
SPBE = PBE CORRELATION TO BE USED WITH THE SSB EXCHANGE
HCTH_A = HCTH-A
REVTCA = TOGNETTI, CORTONA, ADAMO (REVISED)
TCA = TOGNETTI, CORTONA, ADAMO
PBE = PERDEW, BURKE & ERNZERHOF CORRELATION
LYP = LEE, YANG & PARR
P86 = PERDEW 86
PBE_SOL = PERDEW, BURKE & ERNZERHOF CORRELATION SOL
PW91 = PERDEW & WANG 91
AM05 = ARMIENTO & MATTSSON 05 CORRELATION
XPBE = XPBE REPARAMETRIZATION BY XU & GODDARD
LM = LANGRETH AND MEHL CORRELATION
PBE_JRGX = JRGX REPARAMETRIZATION BY PEDROZA, SILVA & CAPELLE
RGE2 = REGULARIZED PBE
WL = WILSON & LEVY
WI = WILSON & IVANOV
SOGGA11 = SOGGA11 CORRELATION
WI0 = WILSON & IVANOV INITIAL VERSION
SOGGA11_X = SOGGA11-X CORRELATION
ACGGAP = ASYMPTOTICALLY CORRECTED GGA +
APBE = MU FIXED FROM THE SEMICLASSICAL NEUTRAL ATOM
OPTC = OPTIMIZED CORRELATION FUNCTIONAL OF COHEN AND HAND
PBE_VWN = PERDEW, BURKE & ERNZERHOF CORRELATION BASED ON VWN
PBELOC = SEMILOCAL DYNAMICAL CORRELATION
PBEFE = PBE FOR FORMATION ENERGIES
OP_PW91 = ONE-PARAMETER PROGRESSIVE FUNCTIONAL (PW91 VERSION
PBE_MOL = DEL CAMPO, GAZQUEZ, TRICKEY AND VELA (PBE-LIKE)
BMK = BOESE-MARTIN FOR KINETICS
TAU_HCTH = CORRELATION PART OF TAU-HCTH
HTAU_HCTH = CORRELATION PART OF HYB_TAU-HCTH
CHACHIYO = CHACHIYO SIMPLE GGA CORRELATION
SG4 = SEMICLASSICAL GGA AT FOURTH ORDER
SCAN_E0 = GGA COMPONENT OF SCAN
GAPC = GAPC
GAPLOC = GAPLOC
ZVPBEINT = ANOTHER SPIN-DEPENDENT CORRECTION TO PBEINT
ZVPBESOL = ANOTHER SPIN-DEPENDENT CORRECTION TO PBESOL
TM_LYP = TAKKAR AND MCCARTHY REPARAMETRIZATION
TM_PBE = THAKKAR AND MCCARTHY REPARAMETRIZATION
W94 = WILSON 94 (EQ. 25)
CS1 = A DYNAMICAL CORRELATION FUNCTIONAL
B88M = BECKE 88 REOPTIMIZED TO BE USED WITH MGGA_C_TAU1
ZVPBELOC = PBELOC VARIATION WITH ENHANCED COMPATIBILITY WITH
MGGAC = BETA FITTED TO LC20 TO BE USED WITH MGGAC
DLDF = DISPERSIONLESS DENSITY FUNCTIONAL
CS = COLLE AND SALVETTI
MN12_SX = MN12-SX CORRELATION FUNCTIONAL FROM MINNESOTA
MN12_L = MN12-L CORRELATION FUNCTIONAL FROM MINNESOTA
M11_L = M11-L CORRELATION FUNCTIONAL FROM MINNESOTA
M11 = M11 CORRELATION FUNCTIONAL FROM MINNESOTA
M08_SO = M08-SO CORRELATION FUNCTIONAL FROM MINNESOTA
M08_HX = M08-HX CORRELATION FUNCTIONAL FROM MINNESOTA
REVM11 = REVISED M11 CORRELATION FUNCTIONAL FROM MINNESOTA
TPSS = TAO, PERDEW, STAROVEROV & SCUSERIA CORRELATION
VSXC = VSXC FROM VAN VOORHIS AND SCUSERIA (CORRELATION PA
M06_L = M06-L CORRELATION FUNCTIONAL FROM MINNESOTA
M06_HF = M06-HF CORRELATION FUNCTIONAL FROM MINNESOTA
M06 = M06 CORRELATION FUNCTIONAL FROM MINNESOTA
M06_2X = M06-2X CORRELATION FUNCTIONAL FROM MINNESOTA
M05 = M05 CORRELATION FUNCTIONAL FROM MINNESOTA
M05_2X = M05-2X CORRELATION FUNCTIONAL FROM MINNESOTA
PKZB = PERDEW, KURTH, ZUPAN, AND BLAHA
BC95 = BECKE CORRELATION 95
REVTPSS = REVISED TPSS CORRELATION
TPSSLOC = SEMILOCAL DYNAMICAL CORRELATION
TM = TAO AND MO 2016 CORRELATION
MN15_L = MN15-L CORRELATION FUNCTIONAL FROM MINNESOTA
SCAN = SCAN CORRELATION
MN15 = MN15 CORRELATION FUNCTIONAL FROM MINNESOTA
REVM06_L = REVISED M06-L CORRELATION FUNCTIONAL FROM MINNESOT
REVM06 = REVISED M06 CORRELATION FUNCTIONAL FROM MINNESOTA
RSCAN = REGULARIZED SCAN CORRELATION
KCIS = KRIEGER, CHEN, IAFRATE, AND SAVIN
B88 = META-GGA CORRELATION BY BECKE
REVSCAN = REVISED SCAN CORRELATION
REVTM = REVISED TAO AND MO 2016 CORRELATION
SCANL = SCAN CORRELATION
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
OPBE_D = OPBE_D FUNCTIONAL OF GOERIGK AND GRIMME
OPWLYP_D = OPWLYP-D FUNCTIONAL OF GOERIGK AND GRIMME
OBLYP_D = OBLYP-D FUNCTIONAL OF GOERIGK AND GRIMME
HCTH_407P = HCTH/407+
HCTH_P76 = HCTH P=7/6
HCTH_P14 = HCTH P=1/4
B97_GGA1 = BECKE 97 GGA-1
KT2 = KEAL AND TOZER VERSION 2
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_93 = HCTH FUNCTIONAL FITTED TO 93 MOLECULES
HCTH_120 = HCTH FUNCTIONAL FITTED TO 120 MOLECULES
HCTH_147 = HCTH FUNCTIONAL FITTED TO 147 MOLECULES
HCTH_407 = HCTH FUNCTIONAL FITTED TO 407 MOLECULES
EDF1 = EMPIRICAL FUNCTIONALS FROM ADAMSON, GILL, AND POPL
XLYP = XLYP FUNCTIONAL
KT1 = KEAL AND TOZER VERSION 1
B97_D = GRIMME FUNCTIONAL TO BE USED WITH C6 VDW TERM
PBE1W = FUNCTIONALS FITTED FOR WATER
MPWLYP1W = FUNCTIONALS FITTED FOR WATER
PBELYP1W = FUNCTIONALS FITTED FOR WATER
NCAP = NEARLY CORRECT ASYMPTOTIC POTENTIAL + P86 CORRELAT
MOHLYP = FUNCTIONAL FOR ORGANOMETALLIC CHEMISTRY
MOHLYP2 = FUNCTIONAL FOR BARRIER HEIGHTS
TH_FL = TOZER AND HANDY V. FL
TH_FC = TOZER AND HANDY V. FC
TH_FCFO = TOZER AND HANDY V. FCFO
TH_FCO = TOZER AND HANDY V. FCO
HLE16 = HIGH LOCAL EXCHANGE 2016
KT3 = KEAL AND TOZER VERSION 3
LB07 = LIVSHITS AND BAER, EMPIRICAL FUNCTIONAL
B97_1P = VERSION OF B97 BY COHEN AND HANDY
PBE_MOL0 = PBEMOL0
PBE_SOL0 = PBESOL0
PBEB0 = PBEBETA0
PBE_MOLB0 = PBEMOLBETA0
PBE50 = PBE0 WITH 50% EXX
B3PW91 = THE ORIGINAL (ACM) HYBRID OF BECKE
B3LYP = THE (IN)FAMOUS B3LYP
B3P86 = PERDEW 86 HYBRID SIMILAR TO B3PW91
O3LYP = HYBRID USING THE OPTX FUNCTIONAL
MPW1K = MIXTURE OF MPW91 AND PW91 OPTIMIZED FOR KINETICS
PBEH = AKA PBE0 OR PBE1PBE
B97 = BECKE 97
B97_1 = BECKE 97-1
APF = APF HYBRID DENSITY FUNCTIONAL
B97_2 = BECKE 97-2
X3LYP = HYBRID BY XU AND GODDARD
B1WC = BECKE 1-PARAMETER MIXTURE OF WC AND PBE
B97_K = BOESE-MARTIN FOR KINETICS
B97_3 = BECKE 97-3
MPW3PW = MIXTURE WITH THE MPW FUNCTIONAL
B1LYP = BECKE 1-PARAMETER MIXTURE OF B88 AND LYP
B1PW91 = BECKE 1-PARAMETER MIXTURE OF B88 AND PW91
MPW1PW = BECKE 1-PARAMETER MIXTURE OF MPW91 AND PW91
MPW3LYP = MIXTURE OF MPW AND LYP
SB98_1A = SCHMIDER-BECKE 98 PARAMETERIZATION 1A
SB98_1B = SCHMIDER-BECKE 98 PARAMETERIZATION 1B
SB98_1C = SCHMIDER-BECKE 98 PARAMETERIZATION 1C
SB98_2A = SCHMIDER-BECKE 98 PARAMETERIZATION 2A
SB98_2B = SCHMIDER-BECKE 98 PARAMETERIZATION 2B
SB98_2C = SCHMIDER-BECKE 98 PARAMETERIZATION 2C
HSE03 = THE 2003 VERSION OF THE SCREENED HYBRID HSE
HSE06 = THE 2006 VERSION OF THE SCREENED HYBRID HSE
HJS_PBE = HJS HYBRID SCREENED EXCHANGE PBE VERSION
HJS_PBE_SOL = HJS HYBRID SCREENED EXCHANGE PBE_SOL VERSION
HJS_B88 = HJS HYBRID SCREENED EXCHANGE B88 VERSION
HJS_B97X = HJS HYBRID SCREENED EXCHANGE B97X VERSION
BHANDH = BECKE HALF-AND-HALF
BHANDHLYP = BECKE HALF-AND-HALF WITH B88 EXCHANGE
MB3LYP_RC04 = B3LYP WITH RC04 LDA
MPWLYP1M = MPW WITH 1 PAR. FOR METALS/LYP
REVB3LYP = REVISED B3LYP
PBE0_13 = PBE0-1/3
B3LYPS = B3LYP* FUNCTIONAL
QTP17 = GLOBAL HYBRID FOR VERTICAL IONIZATION POTENTIALS
B3LYP_MCM1 = B3LYP REOPTIMIZED IN 6-31+G(2DF,P) FOR ENTHALPIES
B3LYP_MCM2 = B3LYP REOPTIMIZED IN 6-31+G(2DF,P) FOR ENTHALPIES
WB97 = CHAI AND HEAD-GORDON
WB97X = CHAI AND HEAD-GORDON
LRC_WPBEH = LONG-RANGE CORRECTED FUNCTIONAL BY RORHDANZ ET AL
WB97X_V = MARDIROSSIAN AND HEAD-GORDON
WB97X_D = CHAI AND HEAD-GORDON
HPBEINT = HPBEINT
LRC_WPBE = LONG-RANGE CORRECTED FUNCTIONAL BY RORHDANZ ET AL
B3LYP5 = B3LYP WITH VWN FUNCTIONAL 5 INSTEAD OF RPA
EDF2 = EMPIRICAL FUNCTIONAL FROM LIN, GEORGE AND GILL
CAP0 = CORRECT ASYMPTOTIC POTENTIAL HYBRID
HSE12 = HSE12 BY MOUSSA, SCHULTZ AND CHELIKOWSKY
HSE12S = SHORT-RANGE HSE12 BY MOUSSA, SCHULTZ, AND CHELIKOW
HSE_SOL = HSESOL FUNCTIONAL BY SCHIMKA, HARL, AND KRESSE
MPW1LYP = BECKE 1-PARAMETER MIXTURE OF MPW91 AND LYP
MPW1PBE = BECKE 1-PARAMETER MIXTURE OF MPW91 AND PBE
KMLYP = KANG-MUSGRAVE HYBRID
BLYP35 = BECKE 1-PARAMETER MIXTURE FOR MIXED-VALENCE SYSTEM
B5050LYP = LIKE B3LYP BUT MORE EXACT EXCHANGE
APBE0 = HYBRID BASED ON APBE
HAPBE = HYBRID BASED IN APBE AND ZVPBELOC
WC04 = HYBRID FITTED TO CARBON NMR SHIFTS
WP04 = HYBRID FITTED TO PROTON NMR SHIFTS
ZLP = ZHAO, LEVY & PARR, EQ. (21)
OTPSS_D = OTPSS_D FUNCTIONAL OF GOERIGK AND GRIMME
CC06 = CANCIO AND CHOU 2006
TPSSLYP1W = FUNCTIONALS FITTED FOR WATER
B97M_V = MARDIROSSIAN AND HEAD-GORDON
HLE17 = HIGH LOCAL EXCHANGE 2017
LP90 = LEE & PARR, EQ. (56)
B88B95 = MIXTURE OF B88 WITH BC95 (B1B95)
B86B95 = MIXTURE OF B86 WITH BC95
PW86B95 = MIXTURE OF PW86 WITH BC95
BB1K = MIXTURE OF B88 WITH BC95 FROM ZHAO AND TRUHLAR
MPW1B95 = MIXTURE OF MPW91 WITH BC95 FROM ZHAO AND TRUHLAR
MPWB1K = MIXTURE OF MPW91 WITH BC95 FOR KINETICS
X1B95 = MIXTURE OF X WITH BC95
XB1K = MIXTURE OF X WITH BC95 FOR KINETICS
PW6B95 = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR
PWB6K = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR FO
TPSSH = TPSS HYBRID
REVTPSSH = REVTPSS HYBRID
WB97M_V = MARDIROSSIAN AND HEAD-GORDON
B0KCIS = HYBRID BASED ON KCIS
MPW1KCIS = MODIFIED PERDEW-WANG + KCIS HYBRID
MPWKCIS1K = MODIFIED PERDEW-WANG + KCIS HYBRID WITH MORE EXACT
PBE1KCIS = PERDEW-BURKE-ERNZERHOF + KCIS HYBRID
TPSS1KCIS = TPSS HYBRID WITH KCIS CORRELATION
B98 = BECKE 98
EDMGGAH = TAO 2001 HYBRID
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
N12_SX = N12-SX FUNCTIONAL FROM MINNESOTA
SOGGA11_X = HYBRID BASED ON SOGGA11 FORM
S12H = SWART 2012 GGA HYBRID EXCHANGE
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
B97_1P = VERSION OF B97 BY COHEN AND HANDY
PBE_MOL0 = PBEMOL0
PBE_SOL0 = PBESOL0
PBEB0 = PBEBETA0
PBE_MOLB0 = PBEMOLBETA0
PBE50 = PBE0 WITH 50% EXX
B3PW91 = THE ORIGINAL (ACM) HYBRID OF BECKE
B3LYP = THE (IN)FAMOUS B3LYP
B3P86 = PERDEW 86 HYBRID SIMILAR TO B3PW91
O3LYP = HYBRID USING THE OPTX FUNCTIONAL
MPW1K = MIXTURE OF MPW91 AND PW91 OPTIMIZED FOR KINETICS
PBEH = AKA PBE0 OR PBE1PBE
B97 = BECKE 97
B97_1 = BECKE 97-1
APF = APF HYBRID DENSITY FUNCTIONAL
B97_2 = BECKE 97-2
X3LYP = HYBRID BY XU AND GODDARD
B1WC = BECKE 1-PARAMETER MIXTURE OF WC AND PBE
B97_K = BOESE-MARTIN FOR KINETICS
B97_3 = BECKE 97-3
MPW3PW = MIXTURE WITH THE MPW FUNCTIONAL
B1LYP = BECKE 1-PARAMETER MIXTURE OF B88 AND LYP
B1PW91 = BECKE 1-PARAMETER MIXTURE OF B88 AND PW91
MPW1PW = BECKE 1-PARAMETER MIXTURE OF MPW91 AND PW91
MPW3LYP = MIXTURE OF MPW AND LYP
SB98_1A = SCHMIDER-BECKE 98 PARAMETERIZATION 1A
SB98_1B = SCHMIDER-BECKE 98 PARAMETERIZATION 1B
SB98_1C = SCHMIDER-BECKE 98 PARAMETERIZATION 1C
SB98_2A = SCHMIDER-BECKE 98 PARAMETERIZATION 2A
SB98_2B = SCHMIDER-BECKE 98 PARAMETERIZATION 2B
SB98_2C = SCHMIDER-BECKE 98 PARAMETERIZATION 2C
HSE03 = THE 2003 VERSION OF THE SCREENED HYBRID HSE
HSE06 = THE 2006 VERSION OF THE SCREENED HYBRID HSE
HJS_PBE = HJS HYBRID SCREENED EXCHANGE PBE VERSION
HJS_PBE_SOL = HJS HYBRID SCREENED EXCHANGE PBE_SOL VERSION
HJS_B88 = HJS HYBRID SCREENED EXCHANGE B88 VERSION
HJS_B97X = HJS HYBRID SCREENED EXCHANGE B97X VERSION
BHANDH = BECKE HALF-AND-HALF
BHANDHLYP = BECKE HALF-AND-HALF WITH B88 EXCHANGE
MB3LYP_RC04 = B3LYP WITH RC04 LDA
MPWLYP1M = MPW WITH 1 PAR. FOR METALS/LYP
REVB3LYP = REVISED B3LYP
PBE0_13 = PBE0-1/3
B3LYPS = B3LYP* FUNCTIONAL
QTP17 = GLOBAL HYBRID FOR VERTICAL IONIZATION POTENTIALS
B3LYP_MCM1 = B3LYP REOPTIMIZED IN 6-31+G(2DF,P) FOR ENTHALPIES
B3LYP_MCM2 = B3LYP REOPTIMIZED IN 6-31+G(2DF,P) FOR ENTHALPIES
WB97 = CHAI AND HEAD-GORDON
WB97X = CHAI AND HEAD-GORDON
LRC_WPBEH = LONG-RANGE CORRECTED FUNCTIONAL BY RORHDANZ ET AL
WB97X_V = MARDIROSSIAN AND HEAD-GORDON
WB97X_D = CHAI AND HEAD-GORDON
HPBEINT = HPBEINT
LRC_WPBE = LONG-RANGE CORRECTED FUNCTIONAL BY RORHDANZ ET AL
B3LYP5 = B3LYP WITH VWN FUNCTIONAL 5 INSTEAD OF RPA
EDF2 = EMPIRICAL FUNCTIONAL FROM LIN, GEORGE AND GILL
CAP0 = CORRECT ASYMPTOTIC POTENTIAL HYBRID
HSE12 = HSE12 BY MOUSSA, SCHULTZ AND CHELIKOWSKY
HSE12S = SHORT-RANGE HSE12 BY MOUSSA, SCHULTZ, AND CHELIKOW
HSE_SOL = HSESOL FUNCTIONAL BY SCHIMKA, HARL, AND KRESSE
MPW1LYP = BECKE 1-PARAMETER MIXTURE OF MPW91 AND LYP
MPW1PBE = BECKE 1-PARAMETER MIXTURE OF MPW91 AND PBE
KMLYP = KANG-MUSGRAVE HYBRID
BLYP35 = BECKE 1-PARAMETER MIXTURE FOR MIXED-VALENCE SYSTEM
B5050LYP = LIKE B3LYP BUT MORE EXACT EXCHANGE
APBE0 = HYBRID BASED ON APBE
HAPBE = HYBRID BASED IN APBE AND ZVPBELOC
WC04 = HYBRID FITTED TO CARBON NMR SHIFTS
WP04 = HYBRID FITTED TO PROTON NMR SHIFTS
============================================================
$MGGA_X group (relevant for DFTTYP=USELIBXC)
(and also FUNCTIONAL is not set in $LIBXC)
This group sets meta-GGA excgange
type of functionals with any coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
LTA = LOCAL TAU APPROXIMATION OF ERNZERHOF & SCUSERIA
TPSS = TAO, PERDEW, STAROVEROV & SCUSERIA EXCHANGE
M06_L = M06-L EXCHANGE FUNCTIONAL FROM MINNESOTA
GVT4 = GVT4 FROM VAN VOORHIS AND SCUSERIA
TAU_HCTH = TAU-HCTH FROM BOESE AND HANDY
BR89 = BECKE-ROUSSEL 89, GAMMA = 0.8
BJ06 = BECKE & JOHNSON CORRECTION TO BECKE-ROUSSEL 89
TB09 = TRAN & BLAHA CORRECTION TO BECKE & JOHNSON
RPP09 = RASANEN, PITTALIS, AND PROETTO CORRECTION TO BECKE
REVTPSS = REVISED TAO, PERDEW, STAROVEROV & SCUSERIA EXCHANG
PKZB = PERDEW, KURTH, ZUPAN, AND BLAHA
BR89_1 = BECKE-ROUSSEL 89, GAMMA = 1.0
MS0 = MS EXCHANGE OF SUN, XIAO, AND RUZSINSZKY
MS1 = MS1 EXCHANGE OF SUN, ET AL
MS2 = MS2 EXCHANGE OF SUN, ET AL
M11_L = M11-L EXCHANGE FUNCTIONAL FROM MINNESOTA
MN12_L = MN12-L EXCHANGE FUNCTIONAL FROM MINNESOTA
MK00 = EXCHANGE FOR ACCURATE VIRTUAL ORBITAL ENERGIES
MK00B = EXCHANGE FOR ACCURATE VIRTUAL ORBITAL ENERGIES (V.
BLOC = FUNCTIONAL WITH BALANCED LOCALIZATION
MODTPSS = MODIFIED TAO, PERDEW, STAROVEROV & SCUSERIA EXCHAN
MBEEF = MBEEF EXCHANGE
MVS = MVS EXCHANGE OF SUN, PERDEW, AND RUZSINSZKY
MN15_L = MN15-L EXHANGE FUNCTIONAL FROM MINNESOTA
SCAN = SCAN EXCHANGE OF SUN, RUZSINSZKY, AND PERDEW
B00 = BECKE 2000
REVM06_L = REVISED M06-L EXCHANGE FUNCTIONAL FROM MINNESOTA
RTPSS = REVISED TPSS EXCHANGE BY GARZA, BELL AND HEAD-GORD
MS2B = MS2BETA EXCHANGE BY FURNESS AND SUN
MS2BS = MS2BETA* EXCHANGE BY FURNESS AND SUN
MVSB = MVSBETA EXCHANGE OF FURNESS AND SUN
MVSBS = MVSBETA* EXCHANGE OF FURNESS AND SUN
RSCAN = REGULARIZED SCAN EXCHANGE
TM = TAO AND MO 2016 EXCHANGE
VT84 = META-GGA VERSION OF VT{8,4} GGA
SA_TPSS = TPSS WITH CORRECT SURFACE ASYMPTOTICS
GX = GX FUNCTIONAL OF LOOS
PBE_GX = PBE-GX FUNCTIONAL OF LOOS
REVSCAN = REVISED SCAN
BR89_EXPLICIT = BECKE-ROUSSEL 89 WITH AN EXPLICIT INVERSION OF X(Y
BR89_EXPLICIT_1 = BECKE-ROUSSEL 89 WITH AN EXPLICIT INVERSION OF X(Y
REGTPSS = REGULARIZED TPSS
TLDA = LDA-TYPE EXCHANGE WITH TAU-DEPENDENT POTENTIAL
EDMGGA = TAO 2001
GDME_NV = GENERALIZED DENSITY-MATRIX WITH A=1/2
RLDA = REPARAMETRIZED LOCAL-DENSITY APPROXIMATION
GDME_0 = GENERALIZED DENSITY-MATRIX WITH A=0
GDME_KOS = GENERALIZED DENSITY-MATRIX WITH A=0.00638
GDME_VT = VARIED-TERMS (VT) MGGA OF KOEHL, ODOM, AND SCUSERI
REVTM = REVISED TAO AND MO 2016 EXCHANGE
MBRXC_BG = MODIFIED BECKE-ROUSSEL FOR BAND GAPS - CUSPLESS HO
MBRXH_BG = MODIFIED BECKE-ROUSSEL FOR BAND GAPS - HYDROGEN HO
SCANL = DEORBITALIZED SCAN EXCHANGE
REVSCANL = DEORBITALIZED REVSCAN EXCHANGE
TASK = TASK EXCHANGE OF ASCHEBROCK AND KUEMMEL
MGGAC = MGGAC OF PATRAS ET AL
DLDF = DISPERSIONLESS DENSITY FUNCTIONAL
MS2H = MS2 HYBRID EXCHANGE OF SUN, ET AL
MN12_SX = MN12-SX HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
SCAN0 = SCAN HYBRID EXCHANGE
MN15 = MN15 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
BMK = BOESE-MARTIN FOR KINETICS
TAU_HCTH = HYBRID VERSION OF TAU-HCTH
M08_HX = M08-HX EXCHANGE FUNCTIONAL FROM MINNESOTA
M08_SO = M08-SO EXCHANGE FUNCTIONAL FROM MINNESOTA
M11 = M11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM11 = REVM11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM06 = REVISED M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNES
M05 = M05 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M05_2X = M05-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_HF = M06-HF HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06 = M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_2X = M06-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
MVSH = MVSH HYBRID
REVSCAN0 = REVISED SCAN HYBRID EXCHANGE
JS18 = A SCREENED VERSION OF TM
PJS18 = A SCREENED VERSION OF TM
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
B88M = BECKE 88 REOPTIMIZED TO BE USED WITH MGGA_C_TAU1
DLDF = DISPERSIONLESS DENSITY FUNCTIONAL
CS = COLLE AND SALVETTI
MN12_SX = MN12-SX CORRELATION FUNCTIONAL FROM MINNESOTA
MN12_L = MN12-L CORRELATION FUNCTIONAL FROM MINNESOTA
M11_L = M11-L CORRELATION FUNCTIONAL FROM MINNESOTA
M11 = M11 CORRELATION FUNCTIONAL FROM MINNESOTA
M08_SO = M08-SO CORRELATION FUNCTIONAL FROM MINNESOTA
M08_HX = M08-HX CORRELATION FUNCTIONAL FROM MINNESOTA
REVM11 = REVISED M11 CORRELATION FUNCTIONAL FROM MINNESOTA
TPSS = TAO, PERDEW, STAROVEROV & SCUSERIA CORRELATION
VSXC = VSXC FROM VAN VOORHIS AND SCUSERIA (CORRELATION PA
M06_L = M06-L CORRELATION FUNCTIONAL FROM MINNESOTA
M06_HF = M06-HF CORRELATION FUNCTIONAL FROM MINNESOTA
M06 = M06 CORRELATION FUNCTIONAL FROM MINNESOTA
M06_2X = M06-2X CORRELATION FUNCTIONAL FROM MINNESOTA
M05 = M05 CORRELATION FUNCTIONAL FROM MINNESOTA
M05_2X = M05-2X CORRELATION FUNCTIONAL FROM MINNESOTA
PKZB = PERDEW, KURTH, ZUPAN, AND BLAHA
BC95 = BECKE CORRELATION 95
REVTPSS = REVISED TPSS CORRELATION
TPSSLOC = SEMILOCAL DYNAMICAL CORRELATION
TM = TAO AND MO 2016 CORRELATION
MN15_L = MN15-L CORRELATION FUNCTIONAL FROM MINNESOTA
SCAN = SCAN CORRELATION
MN15 = MN15 CORRELATION FUNCTIONAL FROM MINNESOTA
REVM06_L = REVISED M06-L CORRELATION FUNCTIONAL FROM MINNESOT
REVM06 = REVISED M06 CORRELATION FUNCTIONAL FROM MINNESOTA
RSCAN = REGULARIZED SCAN CORRELATION
KCIS = KRIEGER, CHEN, IAFRATE, AND SAVIN
B88 = META-GGA CORRELATION BY BECKE
REVSCAN = REVISED SCAN CORRELATION
REVTM = REVISED TAO AND MO 2016 CORRELATION
SCANL = SCAN CORRELATION
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
ZLP = ZHAO, LEVY & PARR, EQ. (21)
OTPSS_D = OTPSS_D FUNCTIONAL OF GOERIGK AND GRIMME
CC06 = CANCIO AND CHOU 2006
TPSSLYP1W = FUNCTIONALS FITTED FOR WATER
B97M_V = MARDIROSSIAN AND HEAD-GORDON
HLE17 = HIGH LOCAL EXCHANGE 2017
LP90 = LEE & PARR, EQ. (56)
B88B95 = MIXTURE OF B88 WITH BC95 (B1B95)
B86B95 = MIXTURE OF B86 WITH BC95
PW86B95 = MIXTURE OF PW86 WITH BC95
BB1K = MIXTURE OF B88 WITH BC95 FROM ZHAO AND TRUHLAR
MPW1B95 = MIXTURE OF MPW91 WITH BC95 FROM ZHAO AND TRUHLAR
MPWB1K = MIXTURE OF MPW91 WITH BC95 FOR KINETICS
X1B95 = MIXTURE OF X WITH BC95
XB1K = MIXTURE OF X WITH BC95 FOR KINETICS
PW6B95 = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR
PWB6K = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR FO
TPSSH = TPSS HYBRID
REVTPSSH = REVTPSS HYBRID
WB97M_V = MARDIROSSIAN AND HEAD-GORDON
B0KCIS = HYBRID BASED ON KCIS
MPW1KCIS = MODIFIED PERDEW-WANG + KCIS HYBRID
MPWKCIS1K = MODIFIED PERDEW-WANG + KCIS HYBRID WITH MORE EXACT
PBE1KCIS = PERDEW-BURKE-ERNZERHOF + KCIS HYBRID
TPSS1KCIS = TPSS HYBRID WITH KCIS CORRELATION
B98 = BECKE 98
EDMGGAH = TAO 2001 HYBRID
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
DLDF = DISPERSIONLESS DENSITY FUNCTIONAL
MS2H = MS2 HYBRID EXCHANGE OF SUN, ET AL
MN12_SX = MN12-SX HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
SCAN0 = SCAN HYBRID EXCHANGE
MN15 = MN15 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
BMK = BOESE-MARTIN FOR KINETICS
TAU_HCTH = HYBRID VERSION OF TAU-HCTH
M08_HX = M08-HX EXCHANGE FUNCTIONAL FROM MINNESOTA
M08_SO = M08-SO EXCHANGE FUNCTIONAL FROM MINNESOTA
M11 = M11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM11 = REVM11 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
REVM06 = REVISED M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNES
M05 = M05 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M05_2X = M05-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_HF = M06-HF HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06 = M06 HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
M06_2X = M06-2X HYBRID EXCHANGE FUNCTIONAL FROM MINNESOTA
MVSH = MVSH HYBRID
REVSCAN0 = REVISED SCAN HYBRID EXCHANGE
JS18 = A SCREENED VERSION OF TM
PJS18 = A SCREENED VERSION OF TM
============================================================
$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 coeffients as double value.
For example:
$GGA_X PBE=0.3 $END
$MGGA_X SCAN=0.7 $END
$MGGA_C TPSS=1.0 $END
Please, check the referencies of used functionals
by yourself. The available functionals in this
group is next:
B88B95 = MIXTURE OF B88 WITH BC95 (B1B95)
B86B95 = MIXTURE OF B86 WITH BC95
PW86B95 = MIXTURE OF PW86 WITH BC95
BB1K = MIXTURE OF B88 WITH BC95 FROM ZHAO AND TRUHLAR
MPW1B95 = MIXTURE OF MPW91 WITH BC95 FROM ZHAO AND TRUHLAR
MPWB1K = MIXTURE OF MPW91 WITH BC95 FOR KINETICS
X1B95 = MIXTURE OF X WITH BC95
XB1K = MIXTURE OF X WITH BC95 FOR KINETICS
PW6B95 = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR
PWB6K = MIXTURE OF PW91 WITH BC95 FROM ZHAO AND TRUHLAR FO
TPSSH = TPSS HYBRID
REVTPSSH = REVTPSS HYBRID
WB97M_V = MARDIROSSIAN AND HEAD-GORDON
B0KCIS = HYBRID BASED ON KCIS
MPW1KCIS = MODIFIED PERDEW-WANG + KCIS HYBRID
MPWKCIS1K = MODIFIED PERDEW-WANG + KCIS HYBRID WITH MORE EXACT
PBE1KCIS = PERDEW-BURKE-ERNZERHOF + KCIS HYBRID
TPSS1KCIS = TPSS HYBRID WITH KCIS CORRELATION
B98 = BECKE 98
EDMGGAH = TAO 2001 HYBRID
1215 lines are written.
Edited by Shiro KOSEKI on Fri Nov 5 14:55:12 2021.