The transferability of extremely localized molecular orbitals

Local methods as useful tools for the elucidation of the electronic structu re of large molecules are receiving growing attention. These methods pel mi t the definition of 'local' orbitals, which can be transferred from one mol ecule to another. In this paper we show that the simple transfer of extreme ly localized molecular orbitals, followed by a simple relaxation process, c an provide results that are comparable to a fully optimized self-consistent wavefunction. Atomic charges and electrostatic potentials, which are usefu l properties in the investigation of the interaction between large molecule s, are analyzed. The algorithm used to determine extremely localized molecu lar orbitals, a slight modification of the self-consistent field for molecu lar interactions (SCF-MI), is briefly reviewed. (C) 2000 Elsevier Science B .V. All rights reserved.