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Wiley, Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(2), p. 290-303

DOI: 10.1002/wcms.78

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Multi-electron integrals

Journal article published in 2011 by Simen Reine, Trygve Helgaker, Roland Lindh ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

This review presents techniques for the computation of multi-electron integrals over Cartesian and solid-harmonic Gaussian-type orbitals as used in standard electronic-structure investigations. The review goes through the basics for one- and two-electron integrals, discuss details of various two-electron integral evaluation schemes, approximative methods, techniques to compute multi-electron integrals for explicitly correlated methods, and property integrals. © 2011 John Wiley & Sons, Ltd.