A new algorithm for the calculation of two-center overlap integrals over slater-type orbitals

Abstract

In this study, a new algorithm is presented for two-center overlap integrals, using translation formulas for residual and regular solid spherical harmonics in Slater-type orbitals. The compulational results obtained are in good agreement with the literature and also show a good rate of convergence and good numerical stability under a wide range of quantum numbers, orbital exponents and internuclear distances. © 2002 The Physical Society of the Republic of China.