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On the use of a localized description of the electronic structure of solids

✍ Scribed by Bo G. Cartling

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 273 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090817

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The ground state of benzocyclobutadiene, a bicyclic molecule with 8rr electrons containing a benzene and a cyclobutadiene ring, is studied by means of modern valence bond (VB) theory in its spin-coupled (SC) form and the complete-active-space self-consistent field (CAS SCF) approach. The CAS SCF wav