Computation and interpretation of molecular Omega intracules |
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Authors: | Crittenden Deborah L Gill Peter M W |
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Institution: | Research School of Chemistry, Australian National University, Australian Capital Territory 0200, Australia. |
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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. |
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