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Non-orthogonal localized orbitals to study delocalization effects

✍ Scribed by I. Mayer

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 320 KB
Volume: 89
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)80007-9

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✦ Synopsis

A theorem is proven showing that one can always find a special non-orthogonal set of localized orbitals each of which contains only one of a starting set of approximate occupied orbitals (e.g. bonding orbitals of some subunits). A method of a posteriori determination and a specific perturbation theory for such orbitals axe described.

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