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Computation and interpretation of molecular Omega intracules

Crittenden, Deborah L.; Gill, Peter M. W.


The Omega intracule is a three-dimensional function that describes the relative positions, momenta, and directions of motion of pairs of electrons in a system. In this paper, we describe the computation of the Omega intracule for a molecular system whose electronic wave function is expanded in a Gaussian basis set. This is followed by implementation details and numerical tests. Finally, we use the Omega intracules of a number of small systems to illustrate the power of this function to extract...[Show more]

CollectionsANU Research Publications
Date published: 2007-07-02
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2746028


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