Orbitals rigorously defined on molecular fragments, like the extremely localized molecular orbitals, represent a possible way to build up the electronic structure of large molecules, using molecular fragments assembled on small molecules. Of course a rigorous localization is strictly connected to a reduction in the number of variational parameters, which reflects itself in an increased value of the associated energy. In order to get a more accurate description of the target molecule, we have developed a method which allows a relaxation of the electronic structure based on transferred localized orbitals. The relaxation is realized by means of a valence bond technique, which in turn uses the localized nature of the orbitals to reduce the number of excitations. Applications to the transferability of extremely localized molecular orbitals are presented.

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method / ALESSANDRO GENONI, MAURIZIO SIRONI. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - 112:4(2004), pp. 254-262. [10.1007/s00214-004-0585-0]

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method

ALESSANDRO GENONI;MAURIZIO SIRONI
2004

Abstract

Orbitals rigorously defined on molecular fragments, like the extremely localized molecular orbitals, represent a possible way to build up the electronic structure of large molecules, using molecular fragments assembled on small molecules. Of course a rigorous localization is strictly connected to a reduction in the number of variational parameters, which reflects itself in an increased value of the associated energy. In order to get a more accurate description of the target molecule, we have developed a method which allows a relaxation of the electronic structure based on transferred localized orbitals. The relaxation is realized by means of a valence bond technique, which in turn uses the localized nature of the orbitals to reduce the number of excitations. Applications to the transferability of extremely localized molecular orbitals are presented.
Extremely localized molecular orbitals; Transferability; Valence bond approaches
Settore CHIM/02 - Chimica Fisica
2004
http://www.springerlink.com/content/w0j1gl72rr12f4a6/fulltext.pdf
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/27165
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