Algorithms for calculating mass-velocity and Darwin relativistic corrections with n -electron explicitly correlated Gaussians with shifted centers

Monika Stanke, Ewa Palikot, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

Original languageEnglish (US)
Article number174101
JournalThe Journal of Chemical Physics
Volume144
Issue number17
DOIs
StatePublished - May 7 2016

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Electrons
electrons
Wave functions
Potential energy
Ground state
potential energy
wave functions
Molecules
ground state
curves
electronics
molecules

ASJC Scopus subject areas

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

Cite this

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abstract = "Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.",
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