AN APPROXIMATE AB-INITIO THEORY OF LARGE MOLECULAR SYSTEMS
Creators:Das, G. P.
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Publisher:Ohio State University
An approximate ab-initio method for treating molecular systems is presented. Important simplifications both in the nature of the wavefunction as well as the multicenter integrals makes the approach comparable in cost to some of the existing semi-empirical schemes, while leading to a more consistent and reliable characterization of properties of large systems than the latter. The method is applied to clusters, complexes and polymers.
Author Institution: Department of Chemistry, University of Cincinnati