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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

Alkauskas, A. and Baratoff, A. and Bruder, C.. (2004) Gaussian form of effective core potential and response function basis set derived from Troullier-Martins pseudopotential : results for Ag and Au. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, and general theory, Vol. 108, No. 33. pp. 6863-6868.

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Official URL: http://edoc.unibas.ch/dok/A5252842

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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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Theoretische Physik (Bruder)
UniBasel Contributors:Bruder, Christoph
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:American Chemical Society
ISSN:1089-5639
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Mar 2012 14:23
Deposited On:22 Mar 2012 13:35

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