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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 | ADF | ||
---|---|---|---|---|---|---|---|---|---|---|
3-21G | H-Xe (+) | H-Ar | H-Te | |||||||
6-21G | H-Cl (*,**) | |||||||||
4-31G | H-Ne (*,**) | |||||||||
6-31G | H-Kr (*,**,+,++) | H-Ar (*) | ||||||||
6-311G | H-Kr (*,**,+,++) | H-Ar, Ga-Kr (*,**) | ||||||||
D95 | H-Cl (without Na and Mg;*,**,+,++) | |||||||||
D95V | H-Ne (*,**,+,++) | |||||||||
LanL2DZ | H, Li-La, Hf-Bi | K-Au | ||||||||
(aug-)cc-pVDZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), H-Hg | (H-Kr), H-Kr | |||||||
(aug-)cc-pVTZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), H-Hg | (H-Kr), H-Kr | |||||||
(aug-)cc-pQTZpVQZ | (H-Ar, Sc-Kr), H-Ar, Ca-Kr | (H-Hg), H-Hg | (H-Kr), H-Kr | |||||||
(aug-)cc-pV5Z | (H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr | (H-Hg), H-Hg | (H-Kr), H-Kr | |||||||
(aug-)cc-pV5ZpV6Z | (H, B-O),H, B-Ne | |||||||||
SV and SVP | H-Kr | H-Kr | H-Kr | |||||||
TZV and TZVP | H-Kr | H-Kr | H-Kr | |||||||
QZVP | H-La, Hf-Rn | H-Kr | H-Kr | |||||||
Def2def2-SV/SVP | H-La, Hf-Rn | H-Rn | H-Rn | |||||||
Def2def2-TZVP/TZVPP | H-La, Hf-Rn | H-Rn | H-Rn | |||||||
Def2def2-QZVP/QZVPP | H-La, Hf-Rn | H-Rn | H-Rn | |||||||
EPR-II, EPR-III | H, B, C, N, O, F | |||||||||
def2-SVPD | H-Rn | H-Rn | ||||||||
def2-TZVPD/TZVPPD | H-Rn | H-Rn | ||||||||
def2-QZVPD/QZVPPD | H-Rn | H-Rn |