Localized orbitals based on the fermi hole |
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| Authors: | William L Luken John C Culberson |
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| Institution: | (1) Department of Chemistry, Mississippi State University, 39762 Mississippi State, MS, USA;(2) Quantum Theory Project, University of Florida, 32611 Gainesville, FL, USA |
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| Abstract: | The Fermi hole provides a direct (non-iterative) method for tansforming canonical SCF molecular orbitals into localized orbitals. Except for simple overlap integrals required to maintain orthogonality, this method requires no integrals over orbitals or basis functions. This method is demonstrated by application to a furanone (C4H4O2), methylacetylene, and boron trifluoride. The results of these calculations are compared to those determined by the orbital centroid criterion of localization. |
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| Keywords: | Molecular orbitals localized orbitals Fermi hole density matrix |
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