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Computation of molecular Hartree–Fock Wigner intracules

Besley, Nicholas A.; O’Neill, Darragh P.; Gill, Peter M. W.


The computation of molecular Wigner intracules from Hartree–Fock wave functions using Gaussian basis functions is described. The Wigner intracule is a new type of intracule that contains information about both the relative position and momentum of the electrons. Two methods for evaluating the required integrals are presented. The first approach uses quadrature while the second requires summation of an infinite series.

CollectionsANU Research Publications
Date published: 2003-02-01
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1532311


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