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Intracule functional models

Gill, Peter


After introducing the electron correlation problem, we discuss a variety of two-electron probability distributions (intracules), showing how these are interrelated and how they can be constructed from the results of standard molecular orbital calculations. We then consider how these intracules may be used to estimate molecular correlation energies.

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Annual reports on the Progress of Chemistry. Section C: Physical Chemistry
DOI: 10.1039/C1PC90008K


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