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Localized virtual and occupied molecular orbitals

✍ Scribed by Michel Rajzmann; Bruno Brenier; Keith F. Purcell

Publisher: Springer
Year: 1987
Tongue: English
Weight: 734 KB
Volume: 72
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00526550

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## Abstract Extremely localized molecular orbitals (ELMOs), namely orbitals strictly localized on molecular fragments, are easily transferable from one molecule to another one. Hence, they provide a natural way to set up the electronic structure of large molecules using a data base of orbitals obta

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## Abstract The application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown