Computation of large systems with an economic basis set : Ab initio calculations of silicon oxide clusters

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Original languageEnglish
Pages (from-to)5531-5536
Journal / PublicationJournal of Chemical Physics
Volume114
Issue number13
Publication statusPublished - 1 Apr 2001

Abstract

A comparative study was conducted on the calculations for silicon oxide clusters with Hartree-Fock (HF), density functional (DFT), and second-order Moller-Plesset perturbation (MP2) theories using an economic composite basis set with those using various higher-level basis sets as well as with some available literature data. It was found that the economic basis set correctly predicts energetically more favorable structures of silicon oxide cluster systems as large as 16 atoms. Satisfactory agreement of the results of this study with those available in literature was achieved.