Molecular orbital set determined by a localization procedure

Abstract

A starting set of molecular maximum overlap orbitals is localized by means of an external procedure, using local density maximization as transformation criterion. For a group of hydride molecules (LiH, BH, BH₃) improved localization of the starting orbitals leads to a set having increased overlap with LCAO SCF calculated molecular wave functions and improved molecular energies. The possible use of the easily obtained localized orbitals as a starting set for more elaborate calculations is considered.