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8.2 Built-In Basis Sets

8.2.1 Overview

(December 20, 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 110 Binkley J. S., Pople J. A., Hehre W. J.
    J. Am. Chem. Soc.
    (1980), 102, pp. 939.
    Link
    , 385 Gordon M. S. et al.
    J. Am. Chem. Soc.
    (1982), 104, pp. 2797.
    Link
    , 281 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1986), 7, pp. 359.
    Link
    , 282 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 861.
    Link
    , 283 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 880.
    Link
    , 373 Glendening E. D., Feller D.
    J. Phys. Chem.
    (1995), 99, pp. 3060.
    Link

  • Dunning basis sets 293 Dunning Jr. T. H.
    J. Chem. Phys.
    (1971), 55, pp. 716.
    Link

  • Correlation-consistent (cc) Dunning basis sets, including:

    • Standard cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, and 6) 294 Dunning Jr. T. H.
      J. Chem. Phys.
      (1989), 90, pp. 1007.
      Link
      , 1234 Woon D. E., Dunning Jr. T. H.
      J. Chem. Phys.
      (1993), 98, pp. 1358.
      Link
      , 1220 Wilson A. K. et al.
      J. Chem. Phys.
      (1999), 110, pp. 7667.
      Link
      , 55 Balabanov N. B., Peterson K. A.
      J. Chem. Phys.
      (2005), 123, pp. 064107.
      Link

    • Partially-augmented “calendar” versions, 857 Papajak E., Truhlar D. G.
      J. Chem. Theory Comput.
      (2011), 7, pp. 10.
      Link
      , 1289 Zheng E. Papajak J. et al.
      J. Chem. Theory Comput.
      (2011), 7, pp. 3027.
      Link
      may-, jun-, and jul-cc-pVXZ (X = D, T, Q)

    • Versions with core–valence polarization functions, 924 Prascher B. P. et al.
      Theor. Chem. Acc.
      (2011), 128, pp. 69.
      Link
      cc-pCVXZ and cc-pwCVXZ (X = D, T, Q)

    • Partially-augmented core–valence polarization basis sets jun-, jul-, and aug-cc-pCVXZ (X = D, T, Q)

    • Pseudopotential (PP) basis sets for heavy elements, cc-pVXZ-PP and aug-cc-pVXZ-PP (X = D, T, Q) 884 Peterson K. A. et al.
      J. Chem. Phys.
      (2003), 119, pp. 11113.
      Link
      , 885 Peterson K. A., Puzzarini C.
      Theor. Chem. Acc.
      (2005), 114, pp. 283.
      Link
      , 467 Hill J. G., Peterson K. A.
      J. Chem. Phys.
      (2017), 147, pp. 244106.
      Link

  • Ahlrichs basis sets 993 Schäfer A., Horn H., Ahlrichs R.
    J. Chem. Phys.
    (1992), 97, pp. 2571.
    Link

  • Jensen polarization consistent basis sets 518 Jensen F.
    J. Chem. Theory Comput.
    (2008), 4, pp. 719.
    Link
    , 519 Jensen F.
    Theor. Chem. Acc.
    (2010), 126, pp. 371.
    Link
    , 520 Jensen F.
    J. Chem. Theory Comput.
    (2014), 10, pp. 1074.
    Link

  • Karlsruhe “def2” basis sets, 1187 Weigend F., Ahlrichs R.
    Phys. Chem. Chem. Phys.
    (2005), 7, pp. 3297.
    Link
    including augmented versions 946 Rappoport D., Furche F.
    J. Chem. Phys.
    (2010), 133, pp. 134105.
    Link

  • Universal Gaussian basis set (UGBS) 256 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.

  • 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.

  • Automatic, on-the-fly generation of a superposition of atomic densities (SAD) guess for any basis set (including general and mixed basis sets) and any SCF level of theory (see Section 4.4.2).

The following $rem keyword controls the basis set:

BASIS

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.