Evaluation of the auxiliary function G(-ns)(q) using basic overlap integrals over Slater type orbitals

Guseinov I. I., Mamedov B. A.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.44, no.3, pp.749-754, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 44 Issue: 3
  • Publication Date: 2008
  • Doi Number: 10.1007/s10910-008-9349-8
  • Journal Name: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.749-754
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

This paper presents a computationally efficient formula in terms of basic overlap integrals over Slater type orbitals (STOs) for the evaluation of auxiliary function G(-ns)(q) which plays a central role in calculations of multicenter molecular integrals. The basic overlap integrals are calculated with the help of recurrence relations. The resulting simple analytical formula for the auxiliary function G(-ns)(q) (p(a), p, pt) is completely general for p(a) <= 1.2 and arbitrary values of parameters p and pt. The efficiency of calculation of auxiliary function G(-ns)(q) is compared with other method.