An improved molecular orbital localization scheme

dc.contributor.author	Verwoerd W.S.	en
dc.contributor.author	Nolting V.	en
dc.date.accessioned	2012-11-01T16:31:41Z
dc.date.available	2012-11-01T16:31:41Z
dc.date.issued	1991	en
dc.identifier.citation	Computers and Chemistry	en
dc.identifier.citation	15	en
dc.identifier.citation	2	en
dc.identifier.issn	978485	en
dc.identifier.uri	http://hdl.handle.net/10500/7579
dc.description.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.	en
dc.language.iso	en	en
dc.title	An improved molecular orbital localization scheme	en
dc.type	Article	en