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Fundamentals of an orthonormal basis set molecular orbital theory |
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| Affiliation: | 1. Department of Physics, Temple University, Philadelphia, PA 19122, United States;2. Center for Exploration of Energy and Matter, Indiana University, Bloomington, IN 47408, United States |
| Abstract: | The formulation of molecular orbital theory in terms of orthonormal basis sets is shown to lead in principle to the elimination of multicentre electron repulsion integrals. |
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