7.2 Built-In Basis Sets
Q-Chem is equipped with many standard basis sets [458], and allows the user to specify the required basis set by its standard symbolic representation. The available built-in basis sets are of four types:
Pople basis sets
Dunning basis sets
Correlation consistent Dunning basis sets
Ahlrichs basis sets
Jensen polarization consistent basis sets
In addition, Q-Chem supports the following features:
Extra diffuse functions available for high quality excited state calculations.
Standard polarization functions.
Basis sets are requested by symbolic representation.
, 
, 
, 
, 
and 
angular momentum types of basis functions. Maximum number of shells per atom is 100.
Pure and Cartesian basis functions.
Mixed basis sets (see section 7.5).
Basis set superposition error (BSSE) corrections.
The following $rem keyword controls the basis set:
BASIS
Sets the basis set to be used
TYPE:
STRING
DEFAULT:
No default basis set
OPTIONS:
General, Gen
User-defined. See section below
Symbol
Use standard basis sets as in the table below
Mixed
Use a combination of different basis sets
RECOMMENDATION:
Consult literature and reviews to aid your selection.