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#***********************************************************************
# This file is part of OpenMolcas. *
# *
# OpenMolcas is free software; you can redistribute it and/or modify *
# it under the terms of the GNU Lesser General Public License, v. 2.1. *
# OpenMolcas is distributed in the hope that it will be useful, but it *
# is provided "as is" and without any express or implied warranties. *
# For more details see the full text of the license in the file *
# LICENSE or in <http://www.gnu.org/licenses/>. *
#***********************************************************************
########################################################################
#
# Correspondence between OpenMolcas keywords and Libxc functionals
#
# Each block starts with an OpenMolcas keyword and is either:
#
# a) A simple alias: a line containing the keyword and a Libxc functional name.
# e.g. B3LYP
#
# b) A set of components.
# The first line contains the keyword and the number of components (n).
# Then n lines follow, each containing a factor/coefficient and a Libxc functional name.
# (use HF_X for exact exchange, in addition to any exact exchange implicit from Libxc)
# e.g. TLYP
#
########################################################################
#################
# EXCHANGE ONLY #
#################
# Slater exchange doi:10.1017/S0305004100016108 doi:10.1007/BF01340281
HFS LDA_X
# Slater's Xalpha doi:10.1103/PhysRev.81.385
Xalpha LDA_C_XALPHA
# Becke 86 doi:10.1063/1.450025
HFB86 GGA_X_B86
# Becke 88 doi:10.1103/PhysRevA.38.3098
HFB GGA_X_B88
# Handy & Cohen OPTX 01 doi:10.1080/00268970010018431
HFO GGA_X_OPTX
# Gill 96 doi:10.1080/002689796173813
HFG GGA_X_G96
##########################
# EXCHANGE + CORRELATION #
##########################
# Slater exchange doi:10.1017/S0305004100016108 doi:10.1007/BF01340281
# Vosko, Wilk & Nusair (VWN5_RPA) 10.1139/p80-159
LDA 2
1.0 LDA_X
1.0 LDA_C_VWN_RPA
# same as LDA
LSDA 2
1.0 LDA_X
1.0 LDA_C_VWN_RPA
# same as LDA
SVWN 2
1.0 LDA_X
1.0 LDA_C_VWN_RPA
# Slater exchange doi:10.1017/S0305004100016108 doi:10.1007/BF01340281
# Vosko, Wilk & Nusair (VWN5) doi:10.1139/p80-159
LDA5 2
1.0 LDA_X
1.0 LDA_C_VWN
# same as LDA5
LSDA5 2
1.0 LDA_X
1.0 LDA_C_VWN
# same as LDA5
SVWN5 2
1.0 LDA_X
1.0 LDA_C_VWN
# Becke 88 doi:10.1103/PhysRevA.38.3098
# Wigner with corresponding LYP parameters doi:10.1039/FT9959104337
BWIG 2
1.0 GGA_X_B88
1.0 LDA_C_OW_LYP
# Becke 86 doi:10.1063/1.450025
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
B86LYP 2
1.0 GGA_X_B86
1.0 GGA_C_LYP
# Becke 88 doi:10.1103/PhysRevA.38.3098
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
BLYP 2
1.0 GGA_X_B88
1.0 GGA_C_LYP
# Handy & Cohen OPTX 01 doi:10.1080/00268970010018431
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
OLYP 2
1.0 GGA_X_OPTX
1.0 GGA_C_LYP
# Gill 96 doi:10.1080/002689796173813
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
GLYP 2
1.0 GGA_X_G96
1.0 GGA_C_LYP
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
PBE 2
1.0 GGA_X_PBE
1.0 GGA_C_PBE
# Becke 86 doi:10.1063/1.450025
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
B86PBE 2
1.0 GGA_X_B86
1.0 GGA_C_PBE
# Becke 88 doi:10.1103/PhysRevA.38.3098
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
BPBE 2
1.0 GGA_X_B88
1.0 GGA_C_PBE
# Revised PBE from Zhang & Yang doi:10.1103/PhysRevLett.80.890
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
revPBE 2
1.0 GGA_X_PBE_R
1.0 GGA_C_PBE
# Handy & Cohen OPTX 01 doi:10.1080/00268970010018431
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
OPBE 2
1.0 GGA_X_OPTX
1.0 GGA_C_PBE
# Gill 96 doi:10.1080/002689796173813
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
GPBE 2
1.0 GGA_X_G96
1.0 GGA_C_PBE
# Swart, Sola and Bickelhaupt correction to PBE doi:10.3233/JCM-2009-0230
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
SSBSW 2
1.0 GGA_X_SSB_SW
1.0 GGA_C_PBE
# Swart, Sola and Bickelhaupt dispersion doi:10.1063/1.3213193
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
SSBD 2
1.0 GGA_X_SSB_D
1.0 GGA_C_PBE
# Swart 2012 GGA exchange doi:10.1016/j.cplett.2013.06.045
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
S12G 2
1.0 GGA_X_S12G
1.0 GGA_C_PBE
# Handy & Cohen OPTX 01 doi:10.1080/00268970010018431
# Takkar and McCarthy reparametrization doi:10.1063/1.3243845
OreLYP 2
1.0 GGA_X_OPTX
1.0 GGA_C_TM_LYP
# Perdew, Burke & Ernzerhof SOL doi:10.1103/PhysRevLett.100.136406
PBEsol 2
1.0 GGA_X_PBE_SOL
1.0 GGA_C_PBE_SOL
# Regularized PBE doi:10.1021/ct8005369
# Perdew, Burke & Ernzerhof SOL doi:10.1103/PhysRevLett.100.136406
RGE2 2
1.0 GGA_X_RGE2
1.0 GGA_C_PBE_SOL
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
# Tognetti, Cortona, Adamo doi:10.1063/1.2816137
PTCA 2
1.0 GGA_X_PBE
1.0 GGA_C_TCA
# Keal and Tozer, version 2 doi:10.1063/1.1590634
KT2 GGA_XC_KT2
# Keal and Tozer, version 3 doi:10.1063/1.1784777
KT3 GGA_XC_KT3
# Minnesota M06-L exchange functional doi:10.1063/1.2370993
# Minnesota M06-L correlation functional doi:10.1063/1.2370993 doi:10.1007/s00214-007-0310-x
M06L 2
1.0 MGGA_X_M06_L
1.0 MGGA_C_M06_L
##########
# HYBRID #
##########
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
TLYP 2
1.0 HF_X
1.0 GGA_C_LYP
# B3LYP doi:10.1021/j100096a001
B3LYP HYB_GGA_XC_B3LYP
# B3LYP with VWN functional 5 instead of RPA doi:10.1021/j100096a001
B3LYP5 HYB_GGA_XC_B3LYP5
# O3LYP doi:10.1080/00268970010023435
O3LYP HYB_GGA_XC_O3LYP
# Becke 1994 hybrid meta-GGA doi:10.1002/qua.560520855
BR89B94h HYB_MGGA_XC_B94_HYB
# PBEH (PBE0) doi:10.1063/1.478522 doi:10.1063/1.478401
PBE0 HYB_GGA_XC_PBEH
# Swart 2012 hybrid exchange doi:10.1016/j.cplett.2013.06.045
# Perdew, Burke & Ernzerhof doi:10.1103/PhysRevLett.77.3865 doi:10.1103/PhysRevLett.78.1396
S12H 2
1.0 HYB_GGA_X_S12H
1.0 GGA_C_PBE
# Becke 88 doi:10.1103/PhysRevA.38.3098
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
B2PLYP_SCF 3
0.53 HF_X
0.47 GGA_X_B88
0.73 GGA_C_LYP
# Handy & Cohen OPTX 01 doi:10.1080/00268970010018431
# Lee, Yang & Parr doi:10.1103/PhysRevB.37.785 doi:10.1016/0009-2614(89)87234-3
O2PLYP_SCF 3
0.50 HF_X
0.50 GGA_X_OPTX
0.75 GGA_C_LYP
# Minnesota M06 hybrid exchange functional doi:10.1007/s00214-007-0310-x
# Minnesota M06 correlation functional doi:10.1007/s00214-007-0310-x
M06 2
1.0 HYB_MGGA_X_M06
1.0 MGGA_C_M06
# Minnesota M06-2X hybrid exchange functional doi:10.1007/s00214-007-0310-x
# Minnesota M06-2X correlation functional doi:10.1007/s00214-007-0310-x
M062X 2
1.0 HYB_MGGA_X_M06_2X
1.0 MGGA_C_M06_2X
# Minnesota M06-HF hybrid exchange functional doi:10.1021/jp066479k
# Minnesota M06-HF correlation functional doi:10.1021/jp066479k
M06HF 2
1.0 HYB_MGGA_X_M06_HF
1.0 MGGA_C_M06_HF
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