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Multi‐electron integrals
Author(s) -
Reine Simen,
Helgaker Trygve,
Lindh Roland
Publication year - 2011
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.78
Subject(s) - atomic orbital , computation , order of integration (calculus) , electronic structure , slater integrals , electron , gaussian , physics , mathematics , quantum mechanics , computational chemistry , statistical physics , mathematical analysis , chemistry , algorithm
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. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods