Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals

D. W. Gilmore, P. M. Kozlowski, D. B. Kinghorn, L. Adamowicz

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involving multicenter, explicitly correlated Gaussian geminals with respect to Gaussian exponents and coordinates of the orbital centers. Explicit formulas for analytic first derivatives of Gaussian functions containing correlation factors of the form exp(-βrii2) are derived and discussed.

Original languageEnglish (US)
Pages (from-to)991-999
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume63
Issue number5
DOIs
StatePublished - Jan 1 1997

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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