Universal formulation of second-order generalized Møller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian

Masahiko Nakano, Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We have derived and implemented a universal formulation of the second-order generalized Møller–Plesset perturbation theory (GMP2) for spin-dependent (SD) two-component relativistic many-electron Hamiltonians, such as the infinite-order Douglas–Kroll–Hess Hamiltonian for many-electron systems, which is denoted as IODKH/IODKH. Numerical assessments for He- and Ne-like atoms and 16 diatomic molecules show that the MP2 correlation energies with IODKH/IODKH agree well with those calculated with the four-component Dirac–Coulomb (DC) Hamiltonian, indicating a systematic improvement on the inclusion of relativistic two-electron terms. The present MP2 scheme for IODKH/IODKH is demonstrated to be computationally more efficient than that for DC.

Original languageEnglish
Pages (from-to)137-144
Number of pages8
JournalChemical Physics Letters
Volume675
DOIs
Publication statusPublished - 2017 May 1

ASJC Scopus subject areas

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

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