Calculations of overlap integrals using recurrence-based algorithms
Özet
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(nlm,n 'l 'm ')(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. (C) 2001 Elsevier Science BN. All rights reserved.
