Skip navigation
Skip navigation

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


File Description SizeFormat Image
01_Besley_Computation_of_molecular_2003.pdfPublished Version86 kBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator