A simple computational scheme for obtain
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Vinzenz Bachler
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Article
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2003
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John Wiley and Sons
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English
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## Abstract We devise and apply a simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function. These bonding schemes are close to resonance structures drawn by chemists. Firstly, a CASSCF wave function is computed. Secondly, the CASSCF computati