Basis Sets by Family

Tables Pople, Dunning, Dunning (Douglas-Kroll), Dunning (F12), Karlsruhe, Jensen, Petersson, and Other summarize the orbital basis sets available in PSI4. These tables are arranged so that columns indicate degree of augmentation by diffuse functions (generally necessary for anions, excited states, and noncovalent interactions) and DTQ56 indicate the \(X\;=\zeta\) levels available. Several intermediate levels of diffuse space between the customary non-augmented and augmented versions have been supplied for each basis set, including heavy-augmented and Truhlar’s [Papajak:2011:10] calendar truncations described in Table Months Bases. Fitting bases in Tables JKFIT, RI, and DUAL are available for methods incorporating density-fitting or dual-basis approximations. JKFIT sets are appropriate for fitting \((oo|\)-type products, such as encountered in SCF theory and the electrostatics/exchange terms of SAPT. RI sets are appropriate for fitting \((ov|\)-type products, such as encountered in MP2 and most SAPT terms. Citations for basis sets can be found in their definition files at psi4/psi4/share/psi4/basis in the source. For basis set availability by element and the default value for keyword PUREAM, consult Appendix Basis Sets by Element.

Summary of Pople-style orbital basis sets available in PSI4 1

no diffuse		heavy-augmented		augmented
basis set	alias	basis set	alias	basis set	alias
STO-3G
3-21G
6-31G		6-31+G		6-31++G
6-31G(d)	6-31G*	6-31+G(d)	6-31+G*	6-31++G(d)	6-31++G*
6-31G(d,p)	6-31G**	6-31+G(d,p)	6-31+G**	6-31++G(d,p)	6-31++G**
6-311G		6-311+G		6-311++G
6-311G(d)	6-311G*	6-311+G(d)	6-311+G*	6-311++G(d)	6-311++G*
6-311G(d,p)	6-311G**	6-311+G(d,p)	6-311+G**	6-311++G(d,p)	6-311++G**
6-311G(2d)		6-311+G(2d)		6-311++G(2d)
6-311G(2d,p)		6-311+G(2d,p)		6-311++G(2d,p)
6-311G(2d,2p)		6-311+G(2d,2p)		6-311++G(2d,2p)
6-311G(2df)		6-311+G(2df)		6-311++G(2df)
6-311G(2df,p)		6-311+G(2df,p)		6-311++G(2df,p)
6-311G(2df,2p)		6-311+G(2df,2p)		6-311++G(2df,2p)
6-311G(2df,2pd)		6-311+G(2df,2pd)		6-311++G(2df,2pd)
6-311G(3df)		6-311+G(3df)		6-311++G(3df)
6-311G(3df,p)		6-311+G(3df,p)		6-311++G(3df,p)
6-311G(3df,2p)		6-311+G(3df,2p)		6-311++G(3df,2p)
6-311G(3df,2pd)		6-311+G(3df,2pd)		6-311++G(3df,2pd)
6-311G(3df,3pd)		6-311+G(3df,3pd)		6-311++G(3df,3pd)

Levels of truncation for diffuse functions in standard basis sets

augmentation level	angular momenta in the diffuse space 4		valid basis sets
	Li-Kr main group	H & He	D\(\zeta\)	T\(\zeta\)	Q\(\zeta\)
aug-cc-pVXZ	s, p, \(\cdots\), \(\ell_{max}-2\), \(\ell_{max}-1\), \(\ell_{max}\)	s, p, \(\cdots\), \(\ell_{max}-1\)	aDZ	aTZ	aQZ
heavy-aug-cc-pVXZ 2	s, p, \(\cdots\), \(\ell_{max}-2\), \(\ell_{max}-1\), \(\ell_{max}\)		haDZ	haTZ	haQZ
jun-cc-pVXZ	s, p, \(\cdots\), \(\ell_{max}-2\), \(\ell_{max}-1\)		jaDZ	jaTZ	jaQZ
may-cc-pVXZ	s, p, \(\cdots\), \(\ell_{max}-2\)			maTZ	maQZ
\(\cdots\)	s, p				aaQZ
cc-pVXZ			DZ	TZ	QZ

Summary of Dunning orbital basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56	DTQ56
cc-pV(X+d)Z	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56	DTQ56
cc-pCVXZ	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56	DTQ56
cc-pCV(X+d)Z	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56	DTQ56
cc-pwCVXZ	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5	DTQ5
cc-pwCV(X+d)Z	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5	DTQ5

Summary of Dunning Douglas-Kroll orbital basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ-DK	DTQ5						DTQ5	DTQ5
cc-pV(X+d)Z-DK
cc-pCVXZ-DK	DTQ5						DTQ5	DTQ5
cc-pCV(X+d)Z-DK
cc-pwCVXZ-DK	–TQ5						–TQ5	–TQ5
cc-pwCV(X+d)Z-DK

Summary of Dunning F12 orbital basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ-F12	DTQ

Summary of Dunning JK-fitting basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ-JKFIT 3	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5
cc-pV(X+d)Z-JKFIT	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5
cc-pCVXZ-JKFIT 3
cc-pCV(X+d)Z-JKFIT
cc-pwCVXZ-JKFIT 3
cc-pwCV(X+d)Z-JKFIT

Summary of Dunning MP2-fitting basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ-RI	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56
cc-pV(X+d)Z-RI	DTQ56	6	56	Q56	TQ56	DTQ56	DTQ56	DTQ56
cc-pCVXZ-RI
cc-pCV(X+d)Z-RI
cc-pwCVXZ-RI	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5
cc-pwCV(X+d)Z-RI	DTQ5		5	Q5	TQ5	DTQ5	DTQ5	DTQ5

Summary of Dunning dual-basis helper basis sets available in PSI4

basis set	no diffuse	feb	mar	apr	may	jun	heavy-aug 2	aug	d-aug
cc-pVXZ-DUAL	TQ						TQ	DTQ
cc-pV(X+d)Z-DUAL
cc-pCVXZ-DUAL
cc-pCV(X+d)Z-DUAL
cc-pwCVXZ-DUAL
cc-pwCV(X+d)Z-DUAL

Summary of Karlsruhe orbital basis sets available in PSI4

no diffuse	augmented
def2-SV(P)
def2-SVP	def2-SVPD
def2-TZVP	def2-TZVPD
def2-TZVPP	def2-TZVPPD
def2-QZVP	def2-QZVPD
def2-QZVPP	def2-QZVPPD

Summary of Jensen orbital basis sets available in PSI4

basis set	no diffuse	augmented	tight	augmented, tight
pcseg-N	01234 5
aug-pcseg-N		01234
pcSseg-N			01234
aug-pcSseg-N				01234

Summary of Petersson orbital basis sets available in PSI4

basis set	augmented, tight
nZaPa-NR	234567

Summary of other orbital basis sets available in PSI4

DZP

TZ2P

TZ2PF

Sadlej-LPol-ds

Sadlej-LPol-dl

Sadlej-LPol-fs

Sadlej-LPol-fl

Footnotes

1

Corresponding basis set filenames have star replaced by “s”, plus replaced by “p”, and parenthesis and comma replaced by “_”.

2(1,2,3,4,5,6,7)

The heavy-aug-cc-stub and jul-cc-stub basis sets are identical.

3(1,2,3)

The JKFIT basis sets are designed in the cc-stub(X+d)Z framework that includes an additional set of d-functions for second-row p-block elements. Identical basis sets with the cc-stubXZ-JKFIT label are provided for convenience.

4

D\(\zeta\) has \(\ell_{max}=2\) or d. T\(\zeta\) has \(\ell_{max}=3\) or f. Q\(\zeta\) has \(\ell_{max}=4\) or g, etc.

5

N in Jensen basis sets corresponds to \(N+1\zeta\) basis set.