Calculation of the one‐electron two‐center integrals with <scp>STOS</scp> using recurrence‐based algorithms

Abstract

Abstract We present a new algorithm for the calculation of two‐center one‐electron integrals with STOS based on two sets of recurrence relations. The first one enables us to calculate any of these integrals in terms of a few “basic integrals.” Furthermore, these basic integrals are written in terms of certain auxiliary functions which can be obtained through the second set of relations from only two starting values. We give also simple formulas for these starting quantities. Finally, the numerical stability, accuracy, and speed of the different steps of the algorithm are analyzed.