Computation of Overlap Integrals Over STOs With Mathematica

Abstract

Overlap integrals which encountered in molecular structure calculations are the most basic of molecular integrals. Also, other molecular integrals can be expressed in terms of these integrals. Overlap integrals can be calculated by using Slater Type Orbitals (STOs). In this work, we develop algorithms for two-center overlap integrals which are calculated over the STOs in ellipsoidal coordinates and some auxiliary functions by S. M. Mekelleche's group. During the computation of this paper, Mathematica programming language has been used to produce algorithms. Numerical results for some quantum numbers are presented in the tables. Finally, our numerical results and others are compared, then some details of evaluation method are discussed. © 2017 Author(s).