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.
, , , , , and angular momentum types of basis functions (For energy calculations up to 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: