Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/73110
Type: Artigo de periódico
Title: VALENCE BASIS-SETS FOR TELLURIUM - WEIGHT-FUNCTIONS AS A BASIS-SET DEVELOPMENT TOOL AND INITIAL MOLECULAR APPLICATIONS
Author: CUSTODIO, R
DAVIS, WM
GODDARD, JD
Abstract: Pseudopotentials are a reliable ab initio method for treating large molecules containing heavier elements. To improve the valence basis sets used along with these pseudopoentials, we present a simple procedure to modify such basis functions based on an analysis of the associated weight functions. Tellurium was chosen as a specific test element and a basis set prepared to complement a relativistic core pseudopotential. Valence basis sets to be combined with core electron pseudopotentials were also developed for the elements Se, S, N, O, C and F. Tests were performed and the results compared to predictions using other basis sets. The basis sets thus constructed give generally good agreement with experiment and with results using established basis sets. The results for the C-2v and D-3h forms of the X(3) molecules (X = S, Se, Te) with the new basis sets and using second order Moller-Plesset perturbation theory are comparable to those using other basis sets and the multi configurational self-consistent field approach.
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Date Issue: 1994
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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