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8.2 Built-In Basis Sets

8.2.1 Overview

(May 21, 2025)

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 129 Binkley J. S., Pople J. A., Hehre W. J.
    J. Am. Chem. Soc.
    (1980), 102, pp. 939.
    Link
    , 453 Gordon M. S. et al.
    J. Am. Chem. Soc.
    (1982), 104, pp. 2797.
    Link
    , 331 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1986), 7, pp. 359.
    Link
    , 332 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 861.
    Link
    , 333 Dobbs K. D., Hehre W. J.
    J. Comput. Chem.
    (1987), 8, pp. 880.
    Link
    , 440 Glendening E. D., Feller D.
    J. Phys. Chem.
    (1995), 99, pp. 3060.
    Link

  • Dunning basis sets 343 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) 344 Dunning Jr. T. H.
      J. Chem. Phys.
      (1989), 90, pp. 1007.
      Link
      , 1424 Woon D. E., Dunning Jr. T. H.
      J. Chem. Phys.
      (1993), 98, pp. 1358.
      Link
      , 1407 Wilson A. K. et al.
      J. Chem. Phys.
      (1999), 110, pp. 7667.
      Link
      , 67 Balabanov N. B., Peterson K. A.
      J. Chem. Phys.
      (2005), 123, pp. 064107.
      Link

    • Partially-augmented “calendar” versions, 994 Papajak E., Truhlar D. G.
      J. Chem. Theory Comput.
      (2011), 7, pp. 10.
      Link
      , 1494 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, 1073 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) 1031 Peterson K. A. et al.
      J. Chem. Phys.
      (2003), 119, pp. 11113.
      Link
      , 1032 Peterson K. A., Puzzarini C.
      Theor. Chem. Acc.
      (2005), 114, pp. 283.
      Link
      , 556 Hill J. G., Peterson K. A.
      J. Chem. Phys.
      (2017), 147, pp. 244106.
      Link

  • Ahlrichs basis sets 1151 Schäfer A., Horn H., Ahlrichs R.
    J. Chem. Phys.
    (1992), 97, pp. 2571.
    Link

  • Karlsruhe “def2” basis sets, 1371 Weigend F., Ahlrichs R.
    Phys. Chem. Chem. Phys.
    (2005), 7, pp. 3297.
    Link
    including

    • Augmented versions, 1098 Rappoport D., Furche F.
      J. Chem. Phys.
      (2010), 133, pp. 134105.
      Link
      such as def2-SVPD

    • Partially-augmented versions, 461 Gray M., Herbert J. M.
      J. Chem. Theory Comput.
      (2022), 18, pp. 2308.
      Link
      such as def2-ha-SVP and def2-ha-SVP

  • Jensen polarization consistent basis sets 616 Jensen F.
    J. Chem. Theory Comput.
    (2008), 4, pp. 719.
    Link
    , 617 Jensen F.
    Theor. Chem. Acc.
    (2010), 126, pp. 371.
    Link
    , 618 Jensen F.
    J. Chem. Theory Comput.
    (2014), 10, pp. 1074.
    Link

  • Universal Gaussian basis set (UGBS) 302 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.