8.2 Built-In Basis Sets

Q-Chem is equipped with many standard basis sets,EMSL 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 Binkley:1980, Gordon:1982, Dobbs:1986, Dobbs:1987, Dobbs:1987b, Glendening:1995

• Dunning basis sets Dunning:1971

• Correlation consistent Dunning basis sets Dunning:1989, Woon:1993, Woon:1994, Wilson:1999, Koput:2002, Balabanov:2005

• Ahlrichs basis sets Schafer:1992

• Jensen polarization consistent basis sets Jensen:2014

• Karlsruhe "def2" basis sets Andrae:1990, Kaupp:1991, Schafer:1992, Leininger:1996, Weigend:2005, Rappoport:2010

• The universal Gaussian basis set (UGBS) DeCastro:1998

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.