...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
S | x | x | x | x | x | x | x | x |
XA | x | x | x | |||||
B | x | x | x | x | x | x | x | x |
BR | x | |||||||
PW86 | x | x | x | |||||
PW91 | x | x | x | x | x | x | ||
mPW | x | x | x | |||||
G96 | x | x | x | x | x | |||
PBE | x | x | x | x | x | x | x | x |
PBE96 | x | x | x | |||||
O | x | x | x | x | x | |||
TPSS | x | x | x | |||||
RevTPSS | x | x | x | |||||
BRx | x | |||||||
PKZB | x | |||||||
PBEh | x | |||||||
LHF | x | x | x | |||||
OEP | x | |||||||
CS1 | x | |||||||
CS2 | x | |||||||
HTBS | x | |||||||
BEE | 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 | x | x | x | x | x |
VWN5 | x | x | x | x | x | x | x | |
LYP | x | x | x | x | x | x | x | x |
PL | x | |||||||
P86 | x | x | x | x | x | |||
PW91 | x | x | x | x | x | x | ||
PW92 | x | x | ||||||
PZ81 | x | |||||||
OP | x | x | x | |||||
B88 | x | x | ||||||
B95 | x | x | x | x | ||||
PBE | x | x | x | x | x | x | x | x |
TPSS | x | x | x | x | x | x | ||
RevTPSS | x | x | x | |||||
KCIS | x | |||||||
BRC | x | |||||||
PKZB | x |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
B3LYP | x | x | x | x | x | x | x | |
B3P86 | x | x | ||||||
B3PW91 | x | x | ||||||
B1LYP | x | x | x | |||||
B1B95 | x | x | ||||||
B97 | x | x | x | x | x | |||
B98 | x | x | x | |||||
B971 | x | |||||||
B972 | x | |||||||
PBE1PBE | x | |||||||
PBE0 | x | x | x | x | x | x | x | |
HSEH1PBE (HSE06) | x | |||||||
PBEh1PBE | x | |||||||
O3LYP | x | x | ||||||
TPSSh | x | x | x | x | x | |||
TPSS0 | x | |||||||
BMK | x | x | ||||||
M05 | x | x | x | x | ||||
M052X | x | x | x | |||||
M06 | x | x | x | x | x | |||
M06L | x | x | x | x | ||||
M06HF | x | x | x | x | x | |||
M062X | x | x | x | x | x | |||
M08 | x | x | x | |||||
X3LYP | x | x | x | x | ||||
BHandH | x | x | x | |||||
BHandHLYP | x | x | x | x | ||||
APFD | x | |||||||
HISSbPBE | x | |||||||
M11 | x | x | x | |||||
SOGGA11X | x | x | x | |||||
N12SX | x | |||||||
MN12SX | x |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
APFD | x | |||||||
B97D | x | x | x | x | ||||
B97D3 | x | x | ||||||
wB97xD | x | |||||||
DFT-D2, DFT-D3 correcion | x | x | x | x | x | x | ||
SSB-D | x | |||||||
S12g | x |
...
Functional | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
LC-wPBE | x | x | x | |||||
CAM-B3LYP | x | x | x | x | x | x | ||
wB97XD | x | x | x | |||||
wB97X | x | x | x | x | ||||
wB97 | x | x | x | x | ||||
LC-BLYP | x | x | x | x | ||||
LC-PBE0 | x | x | ||||||
LC-PBE | x | |||||||
BNL | x | |||||||
LC-wPBEh | x | |||||||
HSE03 | x | x | ||||||
HSE06 | x | x |
...