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

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

20 Scopus citations

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 (US)
Article number044120
JournalJournal of Chemical Physics
Volume134
Issue number4
DOIs
StatePublished - Jan 28 2011

ASJC Scopus subject areas

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

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