Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals

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

Research output: Contribution to journalArticle

6 Citations (Scopus)

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
StatePublished - 1997

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Derivatives
Ground state
Hydrogen
exponents
orbitals
gradients
Molecules
ground state
hydrogen
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals. / Gilmore, D. W.; Kozlowski, P. M.; Kinghorn, D. B.; Adamowicz, Ludwik.

In: International Journal of Quantum Chemistry, Vol. 63, No. 5, 1997, p. 991-999.

Research output: Contribution to journalArticle

Gilmore, D. W. ; Kozlowski, P. M. ; Kinghorn, D. B. ; Adamowicz, Ludwik. / Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals. In: International Journal of Quantum Chemistry. 1997 ; Vol. 63, No. 5. pp. 991-999.
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