8 Basis Sets and Effective Core Potentials

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:

       Sets the basis set to be used
       No default basis set
       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
       Consult literature and reviews to aid your selection.