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Type: Artigo de periódico
Title: Polynomial expansion of basis sets: Alternatives to fully optimized exponents
Author: Gomes, ASP
Custodio, R
Abstract: Alternatives based on polynomial expansions of gaussian basis set exponents are introduced and evaluated. The formulas presented here outperform methods based upon the even-tempered formula or combinations of it. They closely match the performance of other methods based upon larger polynomial expansions of the logarithm of the exponents using the same or one less parameter per orbital angular symmetry. (c) 2005 Elsevier B.V. All rights reserved.
Subject: geometric basis sets
Gaussian basis set
polynomial expansion
integral discretization
generator coordinate method
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 760, n. 41699, n. 39, n. 44, 2006.
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2005.11.002
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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