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Gaussian form of effective core potential and response function basis set derived from Troullier-Martins pseudopotential : results for Ag and Au
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 102794
Author(s) Alkauskas, A; Baratoff, A; Bruder, C
Author(s) at UniBasel Bruder, Christoph
Year 2004
Title Gaussian form of effective core potential and response function basis set derived from Troullier-Martins pseudopotential : results for Ag and Au
Journal The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, and general theory
Volume 108
Number 33
Pages / Article-Number 6863-6868
Abstract

We show that the Troullier-Martins scheme for constructing scalar-relativistic pseudopotentials on a particular density functional for plane-wave calculations can be applied in Gaussian-function based LCAO codes. As an example we consider the noble metals silver and gold and derive 11-electron relativistic effective core potentials, as well as a response function basis set generated by the method of Lippert et al. (J. Phys. Chem. 1996, 100, 6231). With several tests we demonstrate a better performance of these effective core potentials and basis sets as compared to non-DFT-based ECPs of equal quality.

Publisher American Chemical Society
ISSN/ISBN 1089-5639
edoc-URL http://edoc.unibas.ch/dok/A5252842
Full Text on edoc No
Digital Object Identifier DOI 10.1021/jp037648t
ISI-Number WOS:000223289700010
Document type (ISI) Article
 
   

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