On the computation of high order Rys quadrature weights and nodes

DOI10.1016/J.CPC.2013.11.004zbMath1360.81024OpenAlexW2036589043MaRDI QIDQ525763

David W. Schwenke

Publication date: 5 May 2017

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2013.11.004

zbMATH Keywords

Gaussian quadratureelectron repulsion integrals

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites Work

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• Modified moments and Gaussian quadratures
• Numerical integration using Rys polynomials
• Algorithm 726: ORTHPOL–a package of routines for generating orthogonal polynomials and Gauss-type quadrature rules

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