New Translation Method for STOs and Its Application to Calculation of Overlap Integrals

摘要

A new translation method for Slater-type orbitals (STOs) is proposed involving exact translation of the regular solid harmonic part of the orbital followed by the series expansion of the residual spherical part in powers of the radial variable. The method is positively tested in the case of the overlap integral, showing good rate of convergence and great numerical stability under wide changes in the relevant molecular parameter.