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Intracule functional models

Intracule functional models 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Annual Reports Section "C" (Physical Chemistry) Royal Society of Chemistry

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Publisher
Royal Society of Chemistry
Copyright
This journal is © The Royal Society of Chemistry
ISSN
0260-1826
eISSN
1460-4787
DOI
10.1039/c1pc90008k
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Annual Reports Section "C" (Physical Chemistry)Royal Society of Chemistry

Published: Apr 5, 2011

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