Basis Sets by Family¶
Tables Pople, Dunning, Dunning (DouglasKroll), 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 nonaugmented and augmented versions have been supplied for each basis set, including heavyaugmented 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 densityfitting or dualbasis 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 
heavyaugmented 
augmented 


basis set 
alias 
basis set 
alias 
basis set 
alias 
STO3G 

321G 

631G 
631+G 
631++G 

631G(d) 
631G* 
631+G(d) 
631+G* 
631++G(d) 
631++G* 
631G(d,p) 
631G** 
631+G(d,p) 
631+G** 
631++G(d,p) 
631++G** 
6311G 
6311+G 
6311++G 

6311G(d) 
6311G* 
6311+G(d) 
6311+G* 
6311++G(d) 
6311++G* 
6311G(d,p) 
6311G** 
6311+G(d,p) 
6311+G** 
6311++G(d,p) 
6311++G** 
6311G(2d) 
6311+G(2d) 
6311++G(2d) 

6311G(2d,p) 
6311+G(2d,p) 
6311++G(2d,p) 

6311G(2d,2p) 
6311+G(2d,2p) 
6311++G(2d,2p) 

6311G(2df) 
6311+G(2df) 
6311++G(2df) 

6311G(2df,p) 
6311+G(2df,p) 
6311++G(2df,p) 

6311G(2df,2p) 
6311+G(2df,2p) 
6311++G(2df,2p) 

6311G(2df,2pd) 
6311+G(2df,2pd) 
6311++G(2df,2pd) 

6311G(3df) 
6311+G(3df) 
6311++G(3df) 

6311G(3df,p) 
6311+G(3df,p) 
6311++G(3df,p) 

6311G(3df,2p) 
6311+G(3df,2p) 
6311++G(3df,2p) 

6311G(3df,2pd) 
6311+G(3df,2pd) 
6311++G(3df,2pd) 

6311G(3df,3pd) 
6311+G(3df,3pd) 
6311++G(3df,3pd) 
augmentation level 
angular momenta in the diffuse space [4] 
valid basis sets 


LiKr main group 
H & He 
D\(\zeta\) 
T\(\zeta\) 
Q\(\zeta\) 

augccpVXZ 
s, p, \(\cdots\), \(\ell_{max}2\), \(\ell_{max}1\), \(\ell_{max}\) 
s, p, \(\cdots\), \(\ell_{max}1\) 
aDZ 
aTZ 
aQZ 
heavyaugccpVXZ [2] 
s, p, \(\cdots\), \(\ell_{max}2\), \(\ell_{max}1\), \(\ell_{max}\) 
haDZ 
haTZ 
haQZ 

junccpVXZ 
s, p, \(\cdots\), \(\ell_{max}2\), \(\ell_{max}1\) 
jaDZ 
jaTZ 
jaQZ 

mayccpVXZ 
s, p, \(\cdots\), \(\ell_{max}2\) 
maTZ 
maQZ 

\(\cdots\) 
s, p 
aaQZ 

ccpVXZ 
DZ 
TZ 
QZ 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZ 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 
DTQ56 
ccpV(X+d)Z 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 
DTQ56 
ccpCVXZ 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 
DTQ56 
ccpCV(X+d)Z 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 
DTQ56 
ccpwCVXZ 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 
DTQ5 

ccpwCV(X+d)Z 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 
DTQ5 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZDK 
DTQ5 
DTQ5 
DTQ5 

ccpV(X+d)ZDK 

ccpCVXZDK 
DTQ5 
DTQ5 
DTQ5 

ccpCV(X+d)ZDK 

ccpwCVXZDK 
–TQ5 
–TQ5 
–TQ5 

ccpwCV(X+d)ZDK 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZF12 
DTQ 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZJKFIT [3] 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 

ccpV(X+d)ZJKFIT 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 

ccpCVXZJKFIT [3] 

ccpCV(X+d)ZJKFIT 

ccpwCVXZJKFIT [3] 

ccpwCV(X+d)ZJKFIT 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZRI 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 

ccpV(X+d)ZRI 
DTQ56 
6 
56 
Q56 
TQ56 
DTQ56 
DTQ56 
DTQ56 

ccpCVXZRI 

ccpCV(X+d)ZRI 

ccpwCVXZRI 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 

ccpwCV(X+d)ZRI 
DTQ5 
5 
Q5 
TQ5 
DTQ5 
DTQ5 
DTQ5 
basis set 
no diffuse 
feb 
mar 
apr 
may 
jun 
heavyaug [2] 
aug 
daug 

ccpVXZDUAL 
TQ 
TQ 
DTQ 

ccpV(X+d)ZDUAL 

ccpCVXZDUAL 

ccpCV(X+d)ZDUAL 

ccpwCVXZDUAL 

ccpwCV(X+d)ZDUAL 
no diffuse 
augmented 

def2SV(P) 

def2SVP 
def2SVPD 
def2TZVP 
def2TZVPD 
def2TZVPP 
def2TZVPPD 
def2QZVP 
def2QZVPD 
def2QZVPP 
def2QZVPPD 
def2mSVP 

def2mTZVP 

def2mTZVPP 
basis set 
no diffuse 
augmented 
tight 
augmented, tight 

pcsegN 
01234 [5] 

augpcsegN 
01234 

pcSsegN 
01234 

augpcSsegN 
01234 
basis set 
augmented, tight 


nZaPaNR 
234567 
DZP 
TZ2P 
TZ2PF 
SadlejLPolds 
SadlejLPoldl 
SadlejLPolfs 
SadlejLPolfl 
Footnotes