Computation of multicenter overlap integrals with Slater-type orbitals using Psi(alpha)-ETOs


Guseinov I., Aydin R., Mamedov B.

JOURNAL OF MOLECULAR MODELING, vol.9, no.5, pp.325-328, 2003 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 9 Issue: 5
  • Publication Date: 2003
  • Doi Number: 10.1007/s00894-003-0151-z
  • Title of Journal : JOURNAL OF MOLECULAR MODELING
  • Page Numbers: pp.325-328

Abstract

Multicenter overlap integrals appearing in the evaluation of multicenter-multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of Psi(alpha)-ETOs (alpha=1, 0, -1, -2, ...). The final results are expressed in terms of two-center overlap integrals between STOs. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of STOs.