A scheme for the economical use of numerical basis sets in calculations with SIESTA

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)158-162
Journal / PublicationTheoretical Chemistry Accounts
Volume112
Issue number3
Online published16 Jun 2004
Publication statusPublished - Jul 2004

Abstract

We demonstrate the effectiveness of an economical scheme that uses numerical basis sets in computations with SIESTA. The economical basis sets demonstrated, in which high-level double-zeta basis plus polarization orbitals (DZP) are applied only for atoms of strong electronegativity and metal atoms while a double-zeta basis is applied to the rest of the atoms of small proton-bound carboxylic acid clusters and sodium-organic compounds, predict correct geometric structures very close to those obtained using DZP for all atoms. The use of economical basis sets can save about 30-50% of the CPU time that is used for calculations with large basis sets. This study provides a general guideline for basis set selection in SIESTA computations of large systems. © Springer-Verlag 2004.

Research Area(s)

  • Economical basis sets, Metal-organic interaction, Proton-bound carboxylic acid cluster, SIESTA

Citation Format(s)

A scheme for the economical use of numerical basis sets in calculations with SIESTA. / Zhang, R. Q.; Zhang, Q. Z.; Zhao, M. W.
In: Theoretical Chemistry Accounts, Vol. 112, No. 3, 07.2004, p. 158-162.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review