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