Skip to Main content Skip to Navigation
Journal articles

Extremely localized molecular orbitals: theory and applications

Abstract : Orbitals which are extremely localized on molecular fragments represent a powerful tool for a number of purposes: just to cite a few examples, they allow to strongly reduce the complexity of calculations on large systems and they are easily transferable from one molecule to another one, providing a suitable and efficient way to build up the electronic structure of large molecules. Recently, we have developed efficient algorithms to determine Extremely Localized Molecular Orbitals (ELMOs) that will be reviewed in this paper. As a rigorous localization is strictly connected to a reduction in the number of variational parameters, which reflects into an increased value of the associated energy with respect to the Hartree Fock value, we have developed a number of strategies to relax the wavefunction built up using transferred localized orbitals. The extreme localization has also been exploited in connection with the 'Divide & Conquer' technique to determine large polypeptides electron densities assembled from orbitals computed on small model molecules. Moreover, we will discuss the recent application of the ELMOs in the framework of the hybrid QM/MM methods to describe the frontier region. We will also show that the ELMOs can be used to extract chemical interpretations from numerical results. A variety of applications will be presented. 2
Complete list of metadatas

Cited literature [45 references]  Display  Hide  Download

https://hal.univ-lorraine.fr/hal-02196453
Contributor : Alessandro Genoni <>
Submitted on : Wednesday, May 27, 2020 - 7:38:08 PM
Last modification on : Thursday, May 28, 2020 - 2:45:41 PM

File

ELMO_M_Sironi.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

Maurizio Sironi, Alessandro Genoni, Monica Civera, Stefano Pieraccini, Michela Ghitti. Extremely localized molecular orbitals: theory and applications. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2007, 117 (5-6), pp.685-698. ⟨10.1007/s00214-006-0200-7⟩. ⟨hal-02196453⟩

Share

Metrics

Record views

30

Files downloads

80