8 Basis Sets and Effective Core Potentials 8.2 Built-In Basis Sets 8.3.1 Customization

8.3 Basis Set Symbolic Representation

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).

	$j$	$k$	$l$	$m$	$n$
$\mathrm{STO}\!-\!j(k+,l+)\mathrm{G}(m,n)\;\;\;$	2,3,6 $\;$	${}^{a}\;$	${}^{b}\;$	$d\;\;\;$	$p$
$j\!-\!21(k+,l+)\mathrm{G}(m,n)\;\;\;$	3 $\;$	${}^{a}\;$	${}^{b}\;$	$2d\;\;\;$	$2p$
$j\!-31(k+,l+)\mathrm{G}(m,n)\;\;\;$	4,6 $\;$	${}^{a}\;$	${}^{b}\;$	$3d\;\;\;$	$3p$
$j-311(k+,l+)\mathrm{G}(m,n)\;\;\;$	6 $\;$	${}^{a}\;$	${}^{b}\;$	$d f$ , $2df$ , $3df\;\;\;$	$p d$ , $2pd$ , $3pd$

Table 8.1: Summary of Pople type basis sets available in Q-Chem.

m

and

n

refer to the polarization functions on heavy and light atoms respectively.

{}^{a}k

is the number of sets of diffuse functions on heavy

{}^{b}l

is the number of sets of diffuse functions on light atoms.

Symbolic Name	Atoms Supported
STO-2G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K, Ca, Sr
STO-3G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr, Rb $\rightarrow$ I
STO-6G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr
3-21G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr, Rb $\rightarrow$ Xe, Cs
4-31G	H, He, Li $\rightarrow$ Ne, P $\rightarrow$ Cl
6-31G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr
6-311G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ I
G3LARGE	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr
G3MP2LARGE	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ Kr

Table 8.2: Atoms supported for Pople basis sets available in Q-Chem (see the Table below for specific examples).

Symbolic Name	Atoms Supported
3-21G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr, Rb $\rightarrow$ Xe, Cs
3-21+G	H, He, Na $\rightarrow$ Cl, Na $\rightarrow$ Ar, K, Ca, Ga $\rightarrow$ Kr
3-21G*	Na $\rightarrow$ Ar
6-31G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Zn, Ga $\rightarrow$ Kr
6-31+G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ Kr
6-31G*	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Zn, Ga $\rightarrow$ Kr
6-31G(d,p)	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Zn, Ga $\rightarrow$ Kr
6-31G(.,+)G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ Kr
6-31+G*	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ Kr
6-311G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ I
6-311+G	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar
6-311G*	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ I
6-311G(d,p)	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ I
G3LARGE	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, K $\rightarrow$ Kr
G3MP2LARGE	H, He, Li $\rightarrow$ Ne, Na $\rightarrow$ Ar, Ga $\rightarrow$ Kr

Table 8.3: Examples of extended Pople basis sets.

	SV $(k+,l+)(md,np)$ , DZ $(k+,l+)(md,np)$ , TZ $(k+,l+)(md,np)$
$k$	# sets of heavy atom diffuse functions
$l$	# sets of light atom diffuse functions
$m$	# sets of d functions on heavy atoms
$n$	# sets of p functions on light atoms

Table 8.4: Summary of Dunning-type basis sets available in Q-Chem.

Symbolic Name	Atoms Supported
SV	H, Li $\rightarrow$ Ne
DZ	H, Li $\rightarrow$ Ne, Al $\rightarrow$ Cl
TZ	H, Li $\rightarrow$ Ne

Table 8.5: Atoms supported for old Dunning basis sets available in Q-Chem.

Symbolic Name	Atoms Supported
SV	H, Li $\rightarrow$ Ne
SV*	H, B $\rightarrow$ Ne
SV(d,p)	H, B $\rightarrow$ Ne
DZ	H, Li $\rightarrow$ Ne, Al $\to$ Cl
DZ+	H, B $\rightarrow$ Ne
DZ++	H, B $\rightarrow$ Ne
DZ*	H, Li $\rightarrow$ Ne
DZ**	H, Li $\rightarrow$ Ne
DZ(d,p)	H, Li $\rightarrow$ Ne
TZ	H, Li $\to$ Ne
TZ+	H, Li $\to$ Ne
TZ++	H, Li $\to$ Ne
TZ*	H, Li $\to$ Ne
TZ**	H, Li $\to$ Ne
TZ(d,p)	H, Li $\to$ Ne

Table 8.6: Examples of extended Dunning basis sets.

Symbolic Name	Atoms Supported
cc-pVDZ	H $\rightarrow$ Ar, Ca, Ga $\rightarrow$ Kr
cc-pVTZ	H $\rightarrow$ Ar, Ca, Ga $\rightarrow$ Kr
cc-pVQZ	H $\rightarrow$ Ar, Ca $\rightarrow$ Kr
cc-pV5Z	H $\rightarrow$ Ar, Ca, Ga $\rightarrow$ Kr
cc-pCVDZ	H $\rightarrow$ Ar (H and He use cc-pVDZ)
cc-pCVTZ	H $\rightarrow$ Ar (H and He use cc-pVTZ)
cc-pCVQZ	H $\rightarrow$ Ar (H and He use cc-pVQZ)
cc-pCV5Z	H, He, B $\rightarrow$ Ar, Ca (H and He use cc-pV5Z)
aug-cc-pVDZ	H $\rightarrow$ Ar, Ga $\rightarrow$ Kr
aug-cc-pVTZ	H $\rightarrow$ Ar, Ga $\rightarrow$ Kr
aug-cc-pVQZ	H $\rightarrow$ Ar, Ga $\rightarrow$ Kr
aug-cc-pV5Z	H, He, B $\rightarrow$ Ne, Al $\rightarrow$ Ar, Ga $\rightarrow$ Kr
aug-cc-pCVDZ	H $\rightarrow$ Ar (H and He use aug-cc-pVDZ)
aug-cc-pCVTZ	H $\rightarrow$ Ar (H and He use aug-cc-pVTZ)
aug-cc-pCVQZ	H $\rightarrow$ Ar (H and He use aug-cc-pVQZ)
aug-cc-pCV5Z	He, He, B $\rightarrow$ Ne, Al $\rightarrow$ Ar (H and He use aug-cc-pV5Z)

Table 8.7: Atoms supported Dunning correlation-consistent basis sets available in Q-Chem.

Symbolic Name	Atoms Supported
TZV	H $\rightarrow$ Kr
VDZ	H $\rightarrow$ Kr
VTZ	H $\rightarrow$ Kr

Table 8.8: 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 $\rightarrow$ Kr
(pc-0, pc-1, pc-2, pc-3, pc-4)	H $\rightarrow$ Kr
pcJ-0, pcJ-1, pcJ-2, pcJ-3, pcJ-4	H $\rightarrow$ Ar, except Li, Be, Na, Mg
pcS-0, pcS-1, pcS-2, pcS-3, pcS-4	H $\rightarrow$ Ar

Table 8.9: Atoms supported for Jensen polarization consistent basis sets available in Q-Chem. The pcseg-

n

sets should be preferred in stead of pc-

n

, as they are more efficient in Q-Chem.

Symbolic Name	Atoms Supported
def2-mSVP	H-Kr (Na-Kr are identical to def2-SV(P)), Rb-Rn (with def2-ECP)
def2-SV(P), def2-SVP, def2-SVPD	H-Kr, Rb-Rn (with def2-ECP)
def2-TZVP, def2-TZVPP, def2-TZVPD, def2-TZVPPD	H-Kr, Rb-Rn (with def2-ECP)
def2-QZVP, def2-QZVPP, def2-QZVPD, def2-QZVPPD	H-Kr, Rb-Rn (with def2-ECP)
UGBS	H-Rn (no Lanthanides)

Table 8.10: Atoms supported for Karlsruhe “def2" basis sets and the universal Gaussian basis set (UGBS) available in Q-Chem.

8.3.1 Customization

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8.3 Basis Set Symbolic Representation