A short CI expansion for a symmetry-adapted description of localized hole states: Application to the 3dσu hole state of the Cu2 + ion |
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Authors: | Marc Benard |
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Affiliation: | 1. E.R. 139 du C.N.R.S., Laboratoire de Chimie Quantique, Institut Le Bel, Université Louis Pasteur, 4 rue Bl. Pascal, F-67000, Strasbourg, France
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Abstract: | A simple formalism is developed to describe by means of a symmetry-adapted wavefunction the localized hole states which may arise in symmetric systems. A short CI expansion is generated in a systematic way from the delocalized molecular orbitals of the SCF ground state. For the 3dσu hole state of the Cu2 + ion, the symmetry adapted and the broken symmetry solutions approximately correspond to the same energy at that level of CI. |
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