...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
S | x | x | x | |||||
XA | x | |||||||
B | x | x | x | |||||
BR | x | |||||||
PW86 | x | |||||||
PW91 | x | x | ||||||
mPW | x | |||||||
G96 | x | x | ||||||
PBE | x | x | x | |||||
O | x | |||||||
TPSS | x | |||||||
RevTPSS | x | |||||||
BRx | x | |||||||
PKZB | x | |||||||
PBEh | x | |||||||
LHF |
...
x | x | |||||||
OEP | x | |||||||
CS1 | x | |||||||
CS2 | x |
Correlation Functionals
Could be used with exchange functionals form table above
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
VWN | x | x | x | |||||
VWN5 | x | x | x | |||||
LYP | x | x | x | |||||
PL | x | |||||||
P86 | x | x | ||||||
PW91 | x | x | ||||||
PW92 | x | |||||||
B88 | x | |||||||
B95 | x | x | ||||||
PBE | x | x | x |
Correlation Functionals
Could be used with exchange functionals form table above
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
VWN | x | x | ||||||
TPSS | x | x | ||||||
RevTPSS | x | |||||||
KCIS | x | |||||||
PLBRC | x | |||||||
P86PKZB | x | x |
Exchange-Correlation Functionals
Functional | xGaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF | |
---|---|---|---|---|---|---|---|---|---|
VSXC | x | PBE | |||||||
HCTH/* | x | x | |||||||
tHCTH | x | x||||||||
RevTPSSM06L | x | x | |||||||
KCISM08 | xx | ||||||||
BRCB97D | x | PKZB | |||||||
BW | x |
...
Functional | ||||||||||||
SOGGA11 | Gaussianx | TurbomoleMolpro | x | GAMESSNWChem | ORCA | Terachem | ADF | |||||
M11L | x | |||||||||||
MN12L | x | |||||||||||
N12 | x | |||||||||||
THGFL | M06L | x | ||||||||||
THGFCO | B97D | x | ||||||||||
TH1 | SOGGA11 | x | ||||||||||
TH2 | M11L | x | ||||||||||
TH3 | MN12L | x | N12 | |||||||||
TH4 | x |
Functionals which include of Hartree-Fock exchange with DFT exchange-correlation
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
B3LYP | x | x | ||||||
B3P86 | x | |||||||
B3PW91 | x | |||||||
B1LYP | x | |||||||
B1B95 | x | |||||||
B97 | x | |||||||
B98 | x | |||||||
B971 | x | |||||||
B972 | x | |||||||
PBE1PBE | x | x | ||||||
HSEH1PBE (HSE06) | x | |||||||
PBEh1PBE | x | |||||||
OLYP | x | |||||||
TPSSh | x | x | ||||||
BMK | x | |||||||
M05 | x | x | ||||||
M052X | x | |||||||
M06 | x | x | ||||||
M06HF | x | x | ||||||
M062X | x | x | ||||||
M08 | x | |||||||
X3LYP | x | |||||||
BHandH | x | |||||||
BHandHLYP | x | |||||||
APFD | x | |||||||
HISSbPBE | x | |||||||
M11 | x | x | ||||||
SOGGA11X | x | |||||||
N12SX | x | |||||||
MN12SX | x |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
APFD | x | |||||||
B97D | x | x | ||||||
B97D3 | x | |||||||
wB97xD | x | |||||||
DFT-D2, DFT-D3 correcion | x | x |
...