On the Computation of High Order Rys Quadrature Weights and Nodes

Abstract

Since its introduction in 1976, the Rys Quadrature method has proven a very attractive method for evaluating electron repulsion integrals for calculations using Gaussian type orbitals. Since then, there have been considerable refinements of the method, but at it's core, Gaussian weights and nodes are used to exactly evaluate using a numerical approach to the transform integral. One of the powers of the Rys Quadrature method is the relative ease in evaluating integrals involving functions of high angular momentum. In this work we report on the complete resolution of these numerical difficulties, and we have easily computed accurate quadrature weights and nodes up to order 101. All calculations were carried out using 128-bit precision