Extremely localized molecular orbitals are rigorously localized on only a preselected set of atoms and do not have any tails outside the localization region. The importance of these orbitals lies in their ability to be transferred from one molecule to another one. A new algorithm to determine extremely localized molecular orbitals in the framework of the density functional theory method is presented. This could also be a valuable tool in the quantum mechanics/molecular mechanics methodology where localized molecular orbitals are used to describe covalent bonds across the frontier region. The present approach is used to build up the electron density of thymopentin, a polypeptide constituted by five residues, starting from extremely localized molecular orbitals determined on a set of model molecules. The results obtained confirm good transferability properties for these orbitals.
|Titolo:||Determination of extremely localized molecular orbitals in the framework of density functional theory|
|Parole Chiave:||Density functional theory method; Extremely localized molecular orbitals; Transferability|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||2004|
|Digital Object Identifier (DOI):||10.1007/s00214-004-0584-1|
|Appare nelle tipologie:||01 - Articolo su periodico|