Basis Sets¶

Basis sets in PSI4 are Gaussian functions (not Slater-type functions or plane waves), all-electron [no effective core potentials (ECPs)], and of Gaussian94 format (for ease of export from EMSL). Both spherical harmonic (5D/7F) and Cartesian (6D/10F) Gaussian functions are supported, but their mixtures are not, neither within a basis set (e.g., 6D/7F) nor within a calculation (e.g., cartesian for the orbital basis and spherical for the fitting basis). For built-in basis sets, the correct spherical/cartesian value for PUREAM is set internally from the orbital basis.

Specifying basis sets
Built-in basis sets by family (below)
Built-in basis sets by element
User-Defined basis sets
Auxiliary bases for built-in orbital basis sets

Tables Pople, Dunning, Dunning (Douglas-Kroll), 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/lib/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	heavy-aug [2]	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 JK-fitting basis sets available in PSI4
basis set	no diffuse	mar	apr	may	jun	heavy-aug [2]	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
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	heavy-aug [2]	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 other orbital basis sets available in PSI4
Karlsruhe		other
no diffuse	augmented
def2-SV(P)		DZP
def2-SVP	def2-SVPD	TZ2P
def2-TZVP	def2-TZVPD	TZ2PF
def2-TZVPP	def2-TZVPPD	Sadlej-LPol-ds
def2-QZVP	def2-QZVPD	Sadlej-LPol-dl
def2-QZVPP	def2-QZVPPD	Sadlej-LPol-fs
		Sadlej-LPol-fl

Footnotes

[1]	Absolutely no commas are allowed in basis set specification. Use the underscore character instead.

[2]	(1, 2, 3, 4, 5, 6) 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-fuctions 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.

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