8 Basis Sets and Effective Core Potentials

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 108 Binkley J. S., Pople J. A., Hehre W. J.
    J. Am. Chem. Soc.
    (1980), 102, pp. 939.
    Link
    , 377 Gordon M. S. et al.
    J. Am. Chem. Soc.
    (1982), 104, pp. 2797.
    Link
    , 276 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1986), 7, pp. 359.
    Link
    , 277 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 861.
    Link
    , 278 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 880.
    Link
    , 365 Glendening E. D., Feller D.
    J. Phys. Chem.
    (1995), 99, pp. 3060.
    Link

  • Dunning basis sets 520 Jr. T. H. Dunning
    J. Chem. Phys.
    (1971), 55, pp. 716.
    Link

  • Correlation consistent Dunning basis sets 521 Jr. T. H. Dunning
    J. Chem. Phys.
    (1989), 90, pp. 1007.
    Link
    , 1200 Woon D. E., Jr. T. H. Dunning
    J. Chem. Phys.
    (1993), 98, pp. 1358.
    Link
    , 1201 Woon D. E., Jr. T. H. Dunning
    J. Chem. Phys.
    (1994), 100, pp. 2975.
    Link
    , 1186 Wilson A. K. et al.
    J. Chem. Phys.
    (1999), 110, pp. 7667.
    Link
    , 568 Koput J., Peterson K. A.
    J. Phys. Chem. A
    (2002), 106, pp. 9595.
    Link
    , 54 Balabanov N. B., Peterson K. A.
    J. Chem. Phys.
    (2005), 123, pp. 064107.
    Link
    , 893 Prascher Brian P. et al.
    Theor. Chem. Acc.
    (2011), 128, pp. 69.
    Link

  • Ahlrichs basis sets 961 Schäfer A., Horn H., Ahlrichs R.
    J. Chem. Phys.
    (1992), 97, pp. 2571.
    Link

  • Jensen polarization consistent basis sets 501 Jensen Frank
    J. Chem. Theory Comput.
    (2008), 4, pp. 719.
    Link
    , 502 Jensen Frank
    Theor. Chem. Acc.
    (2010), 126, pp. 371.
    Link
    , 500 Jensen F.
    J. Chem. Theory Comput.
    (2014), 10, pp. 1074.
    Link

  • Karlsruhe “def2” basis sets 40 Andrae D. et al.
    Theor. Chem. Acc.
    (1990), 77, pp. 123.
    Link
    , 538 Kaupp M. et al.
    J. Chem. Phys.
    (1991), 94, pp. 1360.
    Link
    , 961 Schäfer A., Horn H., Ahlrichs R.
    J. Chem. Phys.
    (1992), 97, pp. 2571.
    Link
    , 647 Leininger T. et al.
    Chem. Phys. Lett.
    (1996), 255, pp. 274.
    Link
    , 1154 Weigend F., Ahlrichs R.
    Phys. Chem. Chem. Phys.
    (2005), 7, pp. 3297.
    Link
    , 915 Rappoport D., Furche F.
    J. Chem. Phys.
    (2010), 133, pp. 134105.
    Link

  • The universal Gaussian basis set (UGBS) 252 de Castro E. V. R., Jorge F. E.
    J. Chem. Phys.
    (1998), 108, pp. 5225.
    Link

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.