Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals |
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Authors: | Genoni Alessandro Fornili Arianna Sironi Maurizio |
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Institution: | Dipartimento di Chimica Fisica ed Elettrochimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy. |
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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 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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Keywords: | extremely localized molecular orbitals optimal virtual orbitals valence‐bond approach transferability molecular fragments |
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