Application of Nonlinear Transformations to the Evaluation of Multicenter Integrals

Abstract

The evaluation of multicenter integrals is necessary for ab initio calculations. Expansion techniques give infinite series which must be summed. We have used several nonlinear sequence‐to‐sequence transformations to obtain more rapidly convergent series. The best of these transformations reduces the time necessary to evaluate some four‐center integrals by as much as 75%. This transformation improved the convergence of all of the twenty integrals we have treated.