Document Detail


Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work.
MedLine Citation:
PMID:  20652883     Owner:  NLM     Status:  In-Process    
Abstract/OtherAbstract:
This works tries to establish the performance of truncated CI calculations on the evaluation of magnetic coupling parameters with respect to available FCI estimates on a set of carbon-beryllium clusters. First-, second- and third-neighbor magnetic coupling constants have been evaluated and many body effective parameters as the cyclic terms. They result from the fitting of the low-lying states to the eigenvalues of an extended Heisenberg Hamiltonian, involving not only two-body isotropic terms but also cyclic terms. SDCI and DDCI calculations have been carried out and their performance compared with FCI ones. The impact of the basis set choice and size-consistency errors have been explored.
Authors:
Carmen J Calzado; A Monari; S Evangelisti
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  32     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2010-12-06     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  315-24     Citation Subset:  -    
Copyright Information:
Copyright © 2010 Wiley Periodicals, Inc.
Affiliation:
Departamento de Química Física. Universidad de Sevilla. c/ Profesor García González, s/n, E-41012, Sevilla, Spain. calzado@us.es
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