Convergence properties of the ω-β-variable method
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Published:1976-10-15
Issue:20
Volume:54
Page:3242-3245
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ISSN:0008-4042
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Container-title:Canadian Journal of Chemistry
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language:en
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Short-container-title:Can. J. Chem.
Author:
Castro Eduardo Alberto
Abstract
The convergence properties of the ω-β-variable method are studied in order to extend some previous theoretical results about deviations of the electronic populations from the self-consistent final values. A linear correction for the whole effective Hückel Hamiltonian is employed and the inclusion of overlap integrals is discussed.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis