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

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)137-144
ページ数8
ジャーナルChemical Physics Letters
675
DOI
出版ステータスPublished - 2017

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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