## 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
โฆ LIBER โฆ
On obtaining localized bonding schemes from delocalized molecular-orbital wave functions
โ Scribed by Vinzenz Bachler
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 810 KB
- Volume
- 96
- Category
- Article
- ISSN
- 1432-2234
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