Algorithm for the storage of Clebsch-Gordan and Gaunt coefficients with the same selection rule and its application to multicenter integrals


Guseinov I., Mamedov B.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.715, pp.177-181, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 715
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2004.08.036
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.177-181

Abstract

Common algorithm is presented for the generation and storage of all unique, non-zero Clebsch-Gordan and Gaunt coefficients for which the sum of the three angular momentum quantum numbers is a non-negative even integer. This algorithm is especially useful for the fast computation of arbitrary multicenter integrals over Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan and Hylleraas approaches. The storage algorithm obtained for the Clebsch-Gordan and Gaunt coefficients is utilized, as for examples, in the computation of two-electron multicenter integrals occurring in the Hartree-Fock-Roothaan equations of a molecule. (c) 2004 Elsevier B.V. All rights reserved.