An improved molecular orbital localization scheme

Abstract

A fully symmetrical orthogonalization algorithm is described and applied to the localized orbitals (LMOs) generated by the previously published POPLOC localization program. The results are compared with those of the ψ 4 method as implemented in the MOPAC program. The LMOs resulting from both methods are generally quite similar. However, our method is computationally faster, is more successful in separating σ and π bonds and gives a better account of the inherent molecular symmetries. © 1991.