Default Basis Sets

PSI3 default basis sets are located in pbasis.dat which may be found by default in $psipath/share. Tables 3, 4, 5, and 6 list basis sets pre-defined in pbasis.dat.

The predefined basis sets use either spherical harmonics or Cartesian Gaussians, which is determined by the authors of the basis. Currently PSI3 cannot handle basis sets that consist of a mix of Cartesian and spherical harmonics Gaussians. Therefore there may be combinations of basis sets that are forbidden, e.g. cc-pVTZ and 6-31G**. In such case one can override the predetermined choice of the type of the Gaussians by specifying the puream keyword. It takes two values, true or false, for spherical harmonics and Cartesian Gaussians, respectively.

Table 3: Pople-type basis sets available in PSI3

Basis Set	Atoms	Aliases
STO-3G	H-Ar
3-21G	H-Ar
6-31G	H-Ar, K, Ca, Cu
6-31G*	H-Ar, K, Ca, Cu	6-31G(d)
6-31+G*	H-Ar	6-31+G(d)
6-31G**	H-Ar, K, Ca, Cu	6-31G(d,p)
6-311G	H-Ar
6-311G*	H-Ar	6-311G(d)
6-311+G*	H-Ne	6-311+G(d)
6-311G**	H-Ar	6-311G(d,p)
6-311G(2df,2pd)	H-Ne
6-311++G**	H, B-Ar	6-311++G(d,p)
6-311G(2d,2p)	H-Ar
6-311++G(2d,2p)	H-Ar
6-311++G(3df,3pd)	H-Ar

Table 4: Huzinaga-Dunning basis sets available in PSI3

Basis Set	Atoms
(4S/2S)	H
(9S5P/4S2P)	B-F
(11S7P/6S4P)	Al-Cl
DZ	H, Li, B-F, Al-Cl
DZP	H, Li, Be, B-F, Na, Al-Cl
DZ-DIF	H, B-F, Al-Cl
DZP-DIF	H, B-F, Al-Cl
TZ2P	H, B-F, Al-Cl
TZ2PD	H
TZ2PF	H, B-F, Al-Cl
TZ-DIF	H, B-F, Al-Cl
TZ2P-DIF	H, B-F, Al-Cl
TZ2PD-DIF	H
TZ2PF-DIF	H, B-F, Al-Cl

Table 5: Wachters basis sets available in PSI3

Basis Set	Atoms
WACHTERS	K, Sc-Cu
WACHTERS-F	Sc-Cu

Table 6: Correlation-consistent basis sets available in PSI3

Basis Set	Atoms	Aliases
(N = D,T,Q,5,6)
cc-pVNZ	H-Ar	CC-PVNZ
cc-pV(N+D)Z	Al-Ar	CC-PV(N+D)Z
cc-pCVNZ	B-Ne	CC-PCVNZ
aug-cc-pVNZ	H-He, B-Ne, Al-Ar	AUG-CC-PVNZ
aug-cc-pV(N+D)Z	Al-Ar	AUG-CC-PCV(N+d)Z
aug-cc-pCVNZ	B-F (N${<}$6)	AUG-CC-PCVNZ
d-aug-cc-pVNZ	H
pV7Z1	H, C, N, O, F, S	PV7Z
cc-pV7Z2	H, C, N, O, F, S	CC-PV7Z
aug-pV7Z3	H, C, N, O, F, S	AUG-PV7Z
aug-cc-pV7Z4	H, N, O, F	AUG-CC-PV7Z