Basis Sets by Family

Tables Pople, Dunning, Dunning (Douglas-Kroll), Karlsruhe, Jensen, 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/share/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 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 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) 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.