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.