Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules
β Scribed by Mariusz Mitoraj; Artur Michalak
- Publisher
- Springer-Verlag
- Year
- 2008
- Tongue
- English
- Weight
- 294 KB
- Volume
- 14
- Category
- Article
- ISSN
- 1610-2940
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## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis
The graph-theory derived model for the bonding topology in the globally delocalized polyhedral boranes B6H;-and Bl2H1:-is evaluated by comparison of the energies of the core molecular orbitals with those obtained by the 1962 LCAO-MO extended Hiickel calculations of Hoffmann and Lipscomb. Of particul