title: Computation and interpretation of molecular Omega intracules.
abstract: 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 simple physical insights from complicated wave functions.
authors.affiliation: Research School of Chemistry, Australian National University, Australian Capital Territory 0200, Australia.
authors.forename: Deborah L
authors.initials: DL
authors.lastname: Crittenden
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill