Q-Chem is equipped with many standard basis sets,^{13} and allows the user to specify the required basis set by its standard symbolic representation. The available built-in basis sets include the following types:
Pople basis sets ^{96, 318, 231, 232, 233, 308}
Dunning basis sets ^{439}
Correlation consistent Dunning basis sets ^{440, 1004, 1005, 990, 486, 49}
Ahlrichs basis sets ^{804}
Jensen polarization consistent basis sets ^{421}
Karlsruhe "def2" basis sets ^{35, 455, 804, 554, 961, 767}
The universal Gaussian basis set (UGBS) ^{214}
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.
$s$, $p$, $sp$, $d$, $f$, $g$ and $h$ angular momentum types of basis functions (For energy calculations up to $k$ are supported).
Pure and Cartesian basis functions.
Mixed basis sets (see section 8.5).
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.