The transferability of extremely localized molecular orbitals

Abstract

Local methods as useful tools for the elucidation of the electronic structure of large molecules are receiving growing attention. These methods permit the definition of ‘local’ orbitals, which can be transferred from one molecule to another. In this paper we show that the simple transfer of extremely localized molecular orbitals, followed by a simple relaxation process, can provide results that are comparable to a fully optimized self-consistent wavefunction. Atomic charges and electrostatic potentials, which are useful properties in the investigation of the interaction between large molecules, are analyzed. The algorithm used to determine extremely localized molecular orbitals, a slight modification of the self-consistent field for molecular interactions (SCF-MI), is briefly reviewed.