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Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron Integrals

Barca, Giuseppe Maria Junior; Loos, Pierre-François; Gill, Peter M W

Description

Explicitly correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations and can often achieve chemical accuracy with relatively small Gaussian basis sets. In most calculations, the many three- and four-electron integrals that formally appear in the theory are avoided through judicious use of resolutions of the identity (RI). However, for the intrinsic accuracy of the F12 wave function to not be jeopardized, the associated RI auxiliary basis set must be...[Show more]

CollectionsANU Research Publications
Date published: 2016-04-12
Type: Journal article
URI: http://hdl.handle.net/1885/109301
Source: Journal of chemical theory and computation
DOI: 10.1021/acs.jctc.6b00130

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