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|a (NLM)15812780
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
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|a Genoni, Alessandro
|e verfasserin
|4 aut
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|a Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals
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|c 2005
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 07.06.2005
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|a Date Revised 17.05.2005
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a 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 obtained from model molecules. However, this procedure obviously increases the energy with respect to a traditional MO calculation. To gain accuracy, it is important to introduce a partial electron delocalization. This can be carried out by defining proper optimal virtual orbitals that supply an efficient set for nonorthogonal configurations to be employed in VB-like expansions
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|a Journal Article
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|a Fornili, Arianna
|e verfasserin
|4 aut
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|a Sironi, Maurizio
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 26(2005), 8 vom: 15. Juni, Seite 827-35
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:26
|g year:2005
|g number:8
|g day:15
|g month:06
|g pages:827-35
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|d 26
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