Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals
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 mod...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 26(2005), 8 vom: 15. Juni, Seite 827-35 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2005
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |