Universal all-particle explicitly-correlated Gaussians for non-Born-Oppenheimer calculations of molecular rotationless states

Sergiy Bubin, Martin Formanek, Ludwik Adamowicz

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Complex explicitly correlated one-center all-particle Gaussian functions (CECGs) are tested as basis functions for molecular non-Born-Oppenheimer (non-BO) calculations. The tests concern the complete spectrum of the 23 bound pure vibrational states of the HD+ ion. The tests show that CECGs are very effective in representing both the nuclear-nuclear correlation and the vibrational oscillation of the wave functions in terms of the internuclear distance. This finding is important because it paves the way for high-accuracy non-BO calculations of bound vibrational states of molecules with more than two nuclei that have never been performed before.

Original languageEnglish (US)
Pages (from-to)122-126
Number of pages5
JournalChemical Physics Letters
Volume647
DOIs
StatePublished - Mar 1 2016

ASJC Scopus subject areas

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

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