Molecular geometries and moments from the maximum overlap criterion |
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| Authors: | Robert Rein Steven Adams Shlomo Nir Thomas J Swissler |
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| Institution: | Roswell Park Memorial Institute, Buffalo, New York 14203, USA;Center for Theoretical Biology, University of New York at Buffalo, Amherst, New York 14226, USA |
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| Abstract: | The maximized overlap population, defined as Σμ≠νPμνSμν, and a related quantity, Σμ,νPμνS2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values. |
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