Computation and interpretation of molecular Omega intracules

摘要

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.