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Journal of Physical Chemistry A, Vol.120, No.46, 9348-9351, 2016
Strategies for Evaluation of Rys Roots and Weights
The Rys quadrature method for evaluating molecular integrals requires accurate numerical values of the nodes of a Rys polynomial and associated weight factors. The numerical value of a Rys polynomial for a specified value of its argument can be evaluated by three-term recursion using alpha and beta coefficients. We review existing integration schemes for computing these recurrence parameters, discuss issues related to computational efficiency and numerical precision, and propose a slightly new integration method using Gauss Rys quadrature. We discuss the advantages and disadvantages of using Golub's matrix method for the computation of roots and weights.