...
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 |
Types of basis sets
Basis set type | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem | ADF |
---|---|---|---|---|---|---|---|---|
GTO | x | x | x | x | x | x | x | |
STO | x | |||||||
PW | x |
In table below basis sets native for software package are listed. More could be obtained from EMSL Basis Set Exchange.
...
Basis set | Gaussian | Turbomole | Molpro | GAMESS | NWChem | ORCA | Terachem |
---|---|---|---|---|---|---|---|
STO-nG | H-Xe | H-Ne | H-Xe | H-I | H-Cd | ||
3-21G | H-Xe (+) | H-Ar | H-Te | H-Xe | H-Xe | H-Xe | H-Cs |
6-21G | H-Cl (*,**) | H-Ar | H-Zn | H-Cl | |||
4-31G | H-Ne (*,**) | H-Ne, P-Cl | H-Cl | H-Ar | |||
6-31G | H-Kr (*,**,+,++) | H-Ar (*) | H-Kr | H-Ca | H-Zn | ||
6-311G | H-Kr (*,**,+,++) | H-Ar, Ga-Kr (*,**) | H-Ne | H-I | H-Kr | ||
D95 | H-Cl (without Na and Mg;*,**,+,++) | H-Al | H-Cl | H-Cl | |||
D95V | H-Ne (*,**,+,++) | H,Li, Be-Ne, Al-Cl, K-Kr | H-Ne | ||||
LanL2DZ | H, Li-La, Hf-Bi | K-Au | H, Li-La, Hf-Bi | H, Li-La, Hf-Bi | |||
(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca | H-Kr | H-Kr | H-Zn |
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Kr | H-Kr |
(aug-)cc-pVQZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Kr | H-Kr |
(aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr | H-Hg | H-Kr | H-Li, Be-Ne, Na-Ar, K-Ca | H-Kr | H-Kr | H-Kr |
(aug-)cc-pV6Z | (H, B-O),H, B-Ne | H-Li, Be-Ne, Na-Ar, K-Ca | H-Ar | H-Ar | |||
(aug-)cc-pCVDZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Zn | |
(aug-)cc-pCVTZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Kr | |
(aug-)cc-pCVQZ | H-Kr | H-Kr | H-Ar | Li-Ar | H-Ar | H-Zn | |
(aug-)cc-pCV5Z | H-Kr | H-Kr | H-Ne | B-Ar | H-Ne | ||
(aug-)cc-pCV6Z | H-Ar | B-Ar | |||||
SV and SVP | H-Kr | H-Kr | H-Kr | H-Kr | H-Ar | H-Ne | |
TZV and TZVP | H-Kr | H-Kr | H-Kr | H, Li, Be-Ne, Na-Ar, K-Ca, Sc-Zn | H-Kr | H-Ar | H-Ne |
QZVP | H-La, Hf-Rn | H-Kr | H-Kr | H-Ar | |||
def2-SV/SVP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | |||
def2-TZVP/TZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | |||
def2-QZVP/QZVPP | H-La, Hf-Rn | H-Rn | H-Rn | H-Rn | |||
EPR-II, EPR-III | H, B, C, N, O, F | H, B, C, N, O, F | |||||
IGLO-II, IGLO-III | H,C,N,O,F, Al, Si, P, S, Cl | H,C,N,O,F, Al, Si, P, S, Cl | |||||
def2-SVPD | H-Rn | H-Rn | H-Rn | ||||
def2-TZVPD/TZVPPD | H-Rn | H-Rn | H-Rn | ||||
def2-QZVPD/QZVPPD | H-Rn | H-Rn | H-Rn |