Show simple item record

dc.creatorDas, G.en_US
dc.creatorWahl, Arnold C.en_US
dc.date.accessioned2006-06-15T13:49:15Z
dc.date.available2006-06-15T13:49:15Z
dc.date.issued1976en_US
dc.identifier1976-TB-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/9816
dc.descriptionAuthor Institution: Chemistry Division, Argonne National Laboratoryen_US
dc.description.abstractAn ab initio theory is presented that enables one to treat a polyatomic system by breaking it up into molecular fragments based on chemical intuition and carry out calculations on one of these fragments at a time. Unlike the Molecular-Fragment method of Christoffersen et al.,$^{1}$ the present method fragments even the SCF or MCSCP computations In the sense that in a given step one optimizes the orbitals for one molecular fragment only, with the rest of the polyatomic system serving as an environment. The greatest advantage of such an approach lies in the fact that since the orbitals belong to one or the other of the fragments, they are represented by basis functions which are centered on that particular fragment or its nearest neighbors. Thus, the number of integrals to be computed as well as the efforts needed for SCF-optimizations are drastically reduced. Expressions for the total energy, the orbital energies, and the formulae relating to the orbital optimizations are derived. The correlation problem under the present scheme is discussed. The method is illustrated by actual computation on the ethylene molecule.en_US
dc.format.extent150866 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAN AB-INITIO MOLECULAR-FRAGMENT APPROACH TO LARGE POLYATOMIC MOLECULAR SYSTEMSen_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record