An improved 6-31G basis set for atoms Ga through Kr

Authors

  • Alexander V. Mitin,

    Corresponding author
    1. Department of Chemistry, Quantum Theory Project, 2328 New Physics Building, PO Box 118435, University of Florida, Gainesville, FL 32611-8435
    • Department of Chemistry, Quantum Theory Project, 2328 New Physics Building, PO Box 118435, University of Florida, Gainesville, FL 32611-8435
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  • Kenneth M. Merz Jr.

    1. Department of Chemistry, Quantum Theory Project, 2328 New Physics Building, PO Box 118435, University of Florida, Gainesville, FL 32611-8435
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Errata

This article is corrected by:

  1. Errata: Erratum: An improved 6-31G* basis set for atoms Ga through Kr Volume 109, Issue 5, 1158, Article first published online: 17 December 2008

Abstract

A modification of the popular 6-31G* basis set, recently introduced for the first-row transition metals (Mitin et al., J Chem Phys 2003, 118, 7775), has been extended to cover the third-row atoms from Ga through Kr. A reason for such a modification connects mainly with the atomic 3d orbitals, whose description in the 6-31G basis for the third-row atoms is not consistent with the description of other atomic s and p orbitals, when a simultaneous full optimization of all primitive functions and contraction coefficients is used. The use of a two-step optimization procedure corrects this problem giving new 6-31G* basis set that performs uniformly better across the all atoms from Ga through Kr. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

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