adf:functionallist
ADF泛函列表
GGA
BLYP
BP86
HTBS
mPW
mPBE
N12
OLYP
OPBE
PBE
PBEsol
PW91
revPBE
RPBE
GGA色散修正
BLYP-D
BP86-D
PBE-D
PBEsol-D
SSB-D
BLYP-D3
BP86-D3
PBE-D3
PBEsol-D3
revPBE-D3
RPBE-D3
S12g-D3
BLYP-D3(BJ)
BP-D3(BJ)
PBE-D3(BJ)
PBEsol-D3(BJ)
revPBE-D3(BJ)
BLYP-dDsC
BP-dDsC
PBE-dDsC
revPBE-dDsC
PBE-MBD@rsSC
PW91-dUFF
PBE-dUFF
MetaGGA
M06L
MN15-L
MVS
revTPSS
SCAN
SSB-D
TPSS
TPSS-D3
TPSS-D3(BJ)
Hybrid
B1LYP
B1PW91
B3LYP
B3LYP*
B3LYP-D
B3LYP-D3
B3LYP-dDsC
B3LYP-D3(BJ)
B3LYP-dUFF
BHandH
BHandHLYP
BHandHLYP-dDsC
KMLYP
MPW1PW
MPW1K
O3LYP
OPBE0
PBE0
PBE0-dDsC
PBE0-MBD@rsSC
S12h-D3
X3LYP
MetaHybrid
MN15
M06
M06-2X
M06-HF
TPSSH
BAND泛函列表
GGA
BLYP
BP86
GAM
HTBS
mPW
mPBE
N12
OLYP
OPBE
PBE
PBEsol
PW91
revPBE
RPBE
MetaGGA
M06L
MN15-L
MVS
revTPSS
SCAN
SSB-D
TPSS
TPSS-D3
TPSS-D3(BJ)
GGA色散修正
BLYP-D
BP86-D
PBE-D
PBEsol-D
SSB-D
BLYP-D3
BP86-D3
PBE-D3
PBEsol-D3
revPBE-D3
RPBE-D3
S12g-D3
BLYP-D3(BJ)
BP-D3(BJ)
PBE-D3(BJ)
PBEsol-D3(BJ)
revPBE-D3(BJ)
PW91-dUFF
PBE-dUFF
模型势
LB94
TB-mBJ
KTB-mBJ
JTS-mTB-mBJ
GLLB-SC
adf/functionallist.txt · 最后更改: 2017/04/07 18:08 由 liu.jun