On the Calculation of Arbitrary Multielectron Molecular Integrals over Slater-Type Orbitals Using Recurrence Relations for Overlap Integrals I. Single-Center Expansion Method

Guseinov I., Mamedov B.

International Journal of Quantum Chemistry, vol.78, no.3, pp.146-152, 2000 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 78 Issue: 3
  • Publication Date: 2000
  • Journal Name: International Journal of Quantum Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.146-152
  • Keywords: Charge-density expansion coefficients, Electron repulsion integrals, Multielectron operator, Overlap integrals, Slater-type orbitals
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using computer programs written for these coefficients, with the help of single-center expansion method, some of two-electron two-center Coulomb and four-center exchange electron repulsion integrals of Hartree-Fock-Roothaan (HFR) equations for molecules were also calculated. Accuracy of the results is quite high for the quantum numbers, screening constants, and location of STOs. © 2000 John Wiley & Sons, Inc.