Volume 107, 2011

Intracule functional models

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.

Article information

Article type
Review Article
First published
05 Apr 2011

Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2011,107, 229-241

Intracule functional models

P. M. W. Gill, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2011, 107, 229 DOI: 10.1039/C1PC90008K

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