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.
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) |
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 |
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 |
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 |
basis set |
no diffuse |
feb |
mar |
apr |
may |
jun |
heavy-aug 2 |
aug |
d-aug |
---|---|---|---|---|---|---|---|---|---|
cc-pVXZ-F12 |
DTQ |
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 |
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 |
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 |
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 |
basis set |
no diffuse |
augmented |
tight |
augmented, tight |
---|---|---|---|---|
pcseg-N |
01234 5 |
|||
aug-pcseg-N |
01234 |
|||
pcSseg-N |
01234 |
|||
aug-pcSseg-N |
01234 |
basis set |
augmented, tight |
|
---|---|---|
nZaPa-NR |
234567 |
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.