# 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/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 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.