| Abstract: | The electronic intracule density, a three-dimensional contraction of the spinless electron pair density, is the probability density function for an interelectronic vector. A computationally efficient algorithm for the evaluation of the basic two-electron intracule integral for GTO s is presented. In order to provide an initial understanding of the topography of intracule distributions, anisotropic intracule densities for the X1Σ ground states of the H2 and N2 molecules are reported and analyzed. |
