An algorithm for calculating atomic D states with explicitly correlated Gaussian functions

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The algorithm includes formulas for the first derivatives of the Hamiltonian and overlap matrix elements determined with respect to the Gaussian nonlinear exponential parameters. The derivatives are used to form the energy gradient which is employed in the variational energy minimization. The algorithm is tested in the calculations of the two lowest D states of the lithium and beryllium atoms. For the lowest D state of Li the present result is lower than the best previously reported result.

Original languageEnglish
Article number044120
JournalJournal of Chemical Physics
Volume134
Issue number4
DOIs
Publication statusPublished - Jan 28 2011
Externally publishedYes

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Beryllium
Derivatives
Hamiltonians
beryllium
Lithium
lithium
Atoms
gradients
optimization
energy
Electrons
matrices
atoms
electrons

ASJC Scopus subject areas

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

Cite this

An algorithm for calculating atomic D states with explicitly correlated Gaussian functions. / Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 134, No. 4, 044120, 28.01.2011.

Research output: Contribution to journalArticle

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