8 Basis Sets and Effective Core Potentials

8.3 Basis Set Symbolic Representation

(May 16, 2021)

Examples are given in the tables below and follow the standard format generally adopted for specifying basis sets. The single exception applies to additional diffuse functions. These are best inserted in a similar manner to the polarization functions; in parentheses with the light atom designation following heavy atom designation. (i.e., heavy, light). Use a period (.) as a place-holder (see examples).

j k l m n
STO-j(k+,l+)G(m,n) 2,3,6 a b d p
j-21(k+,l+)G(m,n) 3 a b 2d 2p
j-31(k+,l+)G(m,n) 4,6 a b 3d 3p
j-311(k+,l+)G(m,n) 6 a b df, 2df, 3df pd, 2pd, 3pd

Table 8.1: Summary of Pople type basis sets available in Q-Chem. m and n refer to the polarization function sets on heavy and light atoms, respectively. ka is the number of sets of diffuse functions on heavy atoms. lb is the number of sets of diffuse functions on light atoms.
Symbolic Name Atoms Supported
STO-2G H, He, LiNe, NaAr, K, Ca, Sr
STO-3G H, He, LiNe, NaAr, KKr, RbI
STO-6G H, He, LiNe, NaAr, KKr
3-21G H, He, LiNe, NaAr, KKr, RbXe, Cs
4-31G H, He, LiNe, PCl
6-31G H, He, LiNe, NaAr, KKr
6-311G H, He, LiNe, NaAr, GaI
G3LARGE H, He, LiNe, NaAr, KKr
G3MP2LARGE H, He, LiNe, NaAr, GaKr
Table 8.2: Atoms supported for Pople basis sets available in Q-Chem (see Table 8.3 for specific examples).
Symbolic Name Atoms Supported
3-21G H, He, Li Ne, Na Ar, K Kr, Rb Xe, Cs
3-21+G H, He, Na Cl, Na Ar, K, Ca, Ga Kr
3-21G* Na Ar
6-31G H, He, Li Ne, Na Ar, K Zn, Ga Kr
6-31+G H, He, Li Ne, Na Ar, Ga Kr
6-31G* H, He, Li Ne, Na Ar, K Zn, Ga Kr
6-31G(d,p) H, He, Li Ne, Na Ar, K Zn, Ga Kr
6-31G(.,+)G H, He, Li Ne, Na Ar, Ga Kr
6-31+G* H, He, Li Ne, Na Ar, Ga Kr
6-311G H, He, Li Ne, Na Ar, Ga I
6-311+G H, He, Li Ne, Na Ar
6-311G* H, He, Li Ne, Na Ar, Ga I
6-311G(d,p) H, He, Li Ne, Na Ar, Ga I
G3LARGE H, He, Li Ne, Na Ar, K Kr
G3MP2LARGE H, He, Li Ne, Na Ar, Ga Kr
Table 8.3: Examples of extended Pople basis sets.
Symbolic Name Atoms Supported
SV H, Li Ne
DZ H, Li Ne, Al Cl
TZ H, Li Ne
Table 8.4: Atoms supported for Dunning basis sets available in Q-Chem. They can be extended similarly to Pople basis sets, but only follow a single set of rules: name(k+,l+)(md,np), where name is one of the symbolic names, k is the number of additional heavy atom diffuse functions, l is the number of additional light atom diffuse functions, m is the number of additional d polarization functions on heavy atoms, and n is the number of additional p polarization functions on light atoms.
Symbolic Name Atoms Supported
SV H, Li Ne
SV* H, B Ne
SV(d,p) H, B Ne
SV(2+,+)(2d,p) H, B Ne
DZ H, Li Ne, Al Cl
DZ+ H, B Ne
DZ++ H, B Ne
DZ* H, Li Ne
DZ** H, Li Ne
DZ(d,p) H, Li Ne
DZ(2+,+)(2d,p) H, B Ne
TZ H, Li Ne
TZ+ H, Li Ne
TZ++ H, Li Ne
TZ* H, Li Ne
TZ** H, Li Ne
TZ(d,p) H, Li Ne
Table 8.5: Examples of extended Dunning basis sets.
Symbolic Name Atoms Supported
cc-pVDZ H Ar, Ca, Ga Kr
cc-pVDZ-full H Ar, Ca Kr
cc-pVTZ H Ar, Ca, Ga Kr
cc-pVTZ-full H Ar, Ca Kr
cc-pVQZ H Ar, Ca, Ga Kr
cc-pVQZ-full H Ar, Ca Kr
cc-pV5Z H Ar, Ca Kr
cc-pCVDZ H Ar, Ca (H and He use cc-pVDZ)
cc-pCVTZ H Ar, Ca (H and He use cc-pVTZ)
cc-pCVQZ H Ar, Ca (H and He use cc-pVQZ)
cc-pCV5Z H, He, B Ar, Ca (H and He use cc-pV5Z)
aug-cc-pVDZ H Kr
aug-cc-pVTZ H Kr
aug-cc-pVQZ H Kr
aug-cc-pV5Z H Ar, Sc Kr
aug-cc-pCVDZ H Ar (H and He use aug-cc-pVDZ)
aug-cc-pCVTZ H Ar (H and He use aug-cc-pVTZ)
aug-cc-pCVQZ H Ar (H and He use aug-cc-pVQZ)
aug-cc-pCV5Z H, He, B Ar (H and He use aug-cc-pV5Z)
Table 8.6: Atoms supported for Dunning correlation-consistent basis sets available in Q-Chem. For cc-pVDZ, cc-pVTZ, and cc-pVQZ, those names which do not end in “-full” correspond to the definitions with a segmented contraction scheme 250 Davidson Ernest R.
Chem. Phys. Lett.
(1996), 260, pp. 514.
Link
, and those that do end in “-full” correspond to the original optimized generally-contracted definitions. For all other basis sets, where there is no distinction, the only definition is from optimized general contraction.
Symbolic Name Atoms Supported
TZV H Kr
VDZ H Kr
VTZ H Kr
Table 8.7: Atoms supported for Ahlrichs basis sets available in Q-Chem.
Symbolic Name Atoms Supported
pcseg-0, pcseg-1, pcseg-2, pcseg-3, pcseg-4 H Kr
pc-0, pc-1, pc-2, pc-3, pc-4 H Kr
aug-pcseg-0, aug-pcseg-1, aug-pcseg-2, aug-pcseg-3, aug-pcseg-4 H Kr
aug-pc-0, aug-pc-1, aug-pc-2, aug-pc-3, aug-pc-4 H Kr
pcJ-0, pcJ-1, pcJ-2, pcJ-3, pcJ-4 H Ar
pcS-0, pcS-1, pcS-2, pcS-3, pcS-4 H Ar
Table 8.8: Atoms supported for Jensen polarization consistent basis sets available in Q-Chem. The pcseg-n sets should be preferred instead of pc-n, as they are more efficient in Q-Chem. The pcJ-n and pcS-n basis sets are optimized for NMR spin-spin couplings 502 Jensen Frank
Theor. Chem. Acc.
(2010), 126, pp. 371.
Link
and chemical shieldings 501 Jensen Frank
J. Chem. Theory Comput.
(2008), 4, pp. 719.
Link
, respectively.
Symbolic Name Atoms Supported
def2-mSVP H-Kra, Rb-Rn (with def2-ECP)
def2-SV(P), def2-SVP H-Kr; Rb-Rn (with def2-ECP)
def2-SVPD H-Kr; Rb-La, Hf-Rn (with def2-ECP)
def2-TZVP, def2-TZVPP H-Kr; Rb-Rn (with def2-ECP)
def2-TZVPD, def2-TZVPPD H-Kr; Rb-La, Hf-Rn (with def2-ECP)
def2-QZVP, def2-QZVPP H-Kr; Rb-Rn (with def2-ECP)
def2-QZVPD, def2-QZVPPD H-Kr; Rb-La, Hf-Rn (with def2-ECP)
UGBS H-Lr (except Pa-Np and Cm-Bk)
Table 8.9: Atoms supported for Karlsruhe “def2” basis sets and the universal Gaussian basis set (UGBS) available in Q-Chem. aNa-Kr are identical to def2-SV(P).