Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals

Guseinov I., Mamedov B., Aydin R.

Journal of Molecular Structure: THEOCHEM, vol.503, no.3, pp.179-188, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 503 Issue: 3
  • Publication Date: 2000
  • Doi Number: 10.1016/s0166-1280(99)00285-7
  • Journal Name: Journal of Molecular Structure: THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.179-188
  • Keywords: Electron-repulsion integrals, Gaussian-type orbitals, Overlap integrals, Slater-type orbitals
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Using formulas given by one of the authors [I.I. Guseinov, J. Mol. Struct. (Theochem) 417 (1997) 117], the multicenter electron-repulsion integrals with the arbitrary location and screening constants of Slater-type orbitals (STOs) are calculated for extremely large quantum numbers. Accuracy of the results is quite high for quantum numbers n, l and m of STOs. (C) 2000 Elsevier Science B.V.