Abstract
A partitioning of theab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function $$\tilde L$$ (2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.
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