Calculation of two-center overlap integral in molecular coordinate system over Slater type orbital using Löwdin α-radial and Guseinov rotation–angular functions

Abstract

By use of Lowdin and Guseinov relations for the radial and angular part of two-center overlap integrals, respectively, the computer calculations of overlap integrals over Slater type orbitals (STOs) in molecular coordinate system are performed. The results of calculations are valid for arbitrary principal quantum numbers, screening constants and location of STOs. Excellent agreement with benchmark results and stability of the technique are demonstrated.