Extremely localized nonorthogonal orbita
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T. Zoboki; I. Mayer
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Article
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2010
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John Wiley and Sons
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English
β 150 KB
## Abstract Using the concepts of LΓΆwdin pairing theorem, a method is developed to calculate extremely localized, but nonorthogonal, sets of molecular orbitals and their strictly localized counterparts. The method is very suitable to study to what extent a given model of bonding in a given molecule