Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

Brett Bode, Mark S. Gordon

Research output: Contribution to journalArticle

Abstract

An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12 compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.

Original languageEnglish (US)
Pages (from-to)8778-8784
Number of pages7
JournalJournal of Chemical Physics
Volume111
Issue number19
DOIs
StatePublished - Nov 15 1999
Externally publishedYes

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Angular momentum
Vibrational spectra
Scalability
Derivatives
Geometry
angular momentum
analogs
energy
geometry

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Fast computation of analytical second derivatives with effective core potentials : Application to Si8C12, Ge8C12, and Sn8C12. / Bode, Brett; Gordon, Mark S.

In: Journal of Chemical Physics, Vol. 111, No. 19, 15.11.1999, p. 8778-8784.

Research output: Contribution to journalArticle

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