Calculations of Overlap Integrals Using Recurrence-Based Algorithms

Abstract

The aim of this study is to present a new algorithm and analytical formulae for calculation of overlap integrals with the same screening parameters over Slater-type orbitals based on recurrence relations for the basic coefficient G<inf>nlm,n′l′m′</inf>NLM. By using these integrals we have subsequently calculated overlap integrals for the values of principal quantum numbers up to 55 and for arbitrary values of parameters p and t. © 2001 Elsevier Science B.V.