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FunctionalGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
LC-wPBEx  xx   
CAM-B3LYPx  xxxxx
wB97XDx  x x  
wB97Xx  x xx 
wB97x  x xx 
LC-BLYPx  xxx  
LC-PBE0x   x   
LC-PBE    x   
BNL    x   
LC-wPBEh    x   
HSE03x   x   
HSE06x   x   


Basis sets

Types of basis sets

Basis set typeGaussianTurbomoleMolproGAMESSNWChemORCATerachemADF
GTOxxxxxxx 
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 setGaussianTurbomoleMolproGAMESSNWChemORCATerachem
STO-nGH-Xe H-NeH-XeH-I   H-Cd
3-21GH-Xe (+)H-Ar H-TeH-XeH-XeH-Xe H-Cs
6-21GH-Cl (*,**)
 H-ArH-ZnH-Cl 
4-31GH-Ne (*,**)  H-Ne, P-ClH-Cl  H-Ar
6-31GH-Kr (*,**,+,++)H-Ar (*) H-KrH-Ca  H-Zn
6-311GH-Kr (*,**,+,++)H-Ar, Ga-Kr (*,**) H-NeH-I  H-Kr
D95H-Cl (without Na and Mg;*,**,+,++)  H-AlH-Cl  H-Cl
D95VH-Ne (*,**,+,++)  H,Li, Be-Ne, Al-Cl, K-Kr H-Ne 
LanL2DZH, Li-La, Hf-BiK-Au  H, Li-La, Hf-BiH, Li-La, Hf-Bi 
(aug-)cc-pVDZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Zn
(aug-)cc-pVTZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pVQZ(H-Ar, Sc-Kr), H-Ar, Ca-KrH-HgH-KrH-Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-KrH-Kr
(aug-)cc-pV5Z(H-Na, Al-Ar Sc-Kr), H-Ar, Ca-Kr H-HgH-KrH-Li, Be-Ne, Na-Ar, K-CaH-KrH-KrH-Kr
(aug-)cc-pV6Z(H, B-O),H, B-Ne  H-Li, Be-Ne, Na-Ar, K-CaH-ArH-Ar 
(aug-)cc-pCVDZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCVTZ H-KrH-KrH-ArLi-Ar H-ArH-Kr
(aug-)cc-pCVQZ H-KrH-KrH-ArLi-Ar H-ArH-Zn
(aug-)cc-pCV5Z H-KrH-KrH-NeB-Ar H-Ne 
(aug-)cc-pCV6Z  H-Ar B-Ar  
SV and SVPH-KrH-KrH-Kr H-KrH-ArH-Ne
TZV and TZVPH-KrH-KrH-KrH, Li, Be-Ne, Na-Ar, K-Ca, Sc-ZnH-KrH-ArH-Ne
QZVPH-La, Hf-RnH-KrH-Kr  H-Ar 
def2-SV/SVPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-TZVP/TZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
def2-QZVP/QZVPPH-La, Hf-RnH-RnH-Rn H-Rn  
EPR-IIEPR-IIIH, B, C, N, O, F    H, B, C, N, O, F 
IGLO-II, IGLO-III     H,C,N,O,F, Al, Si, P, S, ClH,C,N,O,F, Al, Si, P, S, Cl
def2-SVPD H-RnH-Rn H-Rn  
def2-TZVPD/TZVPPD H-RnH-Rn H-Rn  
def2-QZVPD/QZVPPD H-RnH-Rn H-Rn