Optimal virtual orbitals to relax wave f
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Alessandro Genoni; Arianna Fornili; Maurizio Sironi
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Article
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2005
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John Wiley and Sons
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English
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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