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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 setGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
3-21GH-Xe (+) H-Ar H-Te      
6-21GH-Cl (*,**)
      
4-31GH-Ne (*,**)       
6-31GH-Kr (*,**,+,++) H-Ar (*)      
6-311GH-Kr (*,**,+,++) H-Ar, Ga-Kr (*,**)      
D95H-Cl (without Na and Mg;*,**,+,++)       
D95VH-Ne (*,**,+,++)       
LanL2DZH, 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 SVPH-Kr H-KrH-Kr      
TZV and TZVPH-Kr H-KrH-Kr      
QZVPH-La, Hf-Rn H-KrH-Kr      
Def2def2-SV/SVPH-La, Hf-Rn H-RnH-Rn      
Def2def2-TZVP/TZVPPH-La, Hf-Rn H-RnH-Rn      
Def2def2-QZVP/QZVPPH-La, Hf-Rn H-RnH-Rn      
EPR-IIEPR-IIIH, B, C, N, O, F       
def2-SVPD H-RnH-Rn     
def2-TZVPD/TZVPPD H-RnH-Rn     
def2-QZVPD/QZVPPD H-RnH-Rn