8.2 Built-In Basis Sets

(May 16, 2021)

Q-Chem is equipped with many standard basis sets,11, B. P. Pritchard, D. Altarawy, B. Didier, T. D. Gibson, and T. L. Windus (2019) 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 ,,,,,

• Dunning basis sets

• Correlation consistent Dunning basis sets ,,,,,,

• Ahlrichs basis sets

• Jensen polarization consistent basis sets ,,

• Karlsruhe “def2” basis sets ,,,,,

• The universal Gaussian basis set (UGBS)

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.