Skip to Main content Skip to Navigation
Journal articles

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

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 in an increasing value of the associated energy. In order to get both an extremely localized description of the molecule and an increase of the energetic accuracy, we have developed a method which allows a relaxation of the electronic structure based on 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.
Complete list of metadatas

Cited literature [29 references]  Display  Hide  Download

https://hal.univ-lorraine.fr/hal-02196446
Contributor : Alessandro Genoni <>
Submitted on : Wednesday, May 27, 2020 - 7:54:52 PM
Last modification on : Thursday, May 28, 2020 - 2:55:34 PM

File

elmovbfin.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

Alessandro Genoni, M. Sironi. A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2004, 112 (4), pp.254-262. ⟨10.1007/s00214-004-0585-0⟩. ⟨hal-02196446⟩

Share

Metrics

Record views

28

Files downloads

28