Examination of accuracy of electron-electron Coulomb interactions in two-component relativistic methods

Junji Seino, Masahiko Hada

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We examined the accuracy of two-component quantum-chemical methods, focusing on relativistic treatments of the electron-electron Coulomb interaction. We observed SCF energies, orbital energies, and spin-orbit splittings of He-like and noble-gas atoms up to Uuo (atomic number 118). These were calculated by using either the two-electron term generated by the first-order Foldy-Wouthuysen (2e-FW1) or the infinite-order Douglas-Kroll-Hess (2e-IODKH) transformation, both of which are incorporated with the one-electron terms generated by the IODKH transformation. The 2e-FW1 term was much superior to the lowest-order (c-2) two-electron Breit-Pauli correction, and the 2e-IODKH term gave energies essentially equivalent to four-component Dirac-Fock/Coulomb energies.

Original languageEnglish
Pages (from-to)327-331
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 2008 Aug 20


ASJC Scopus subject areas

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

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