Relativistic frozen core potential scheme with relaxation of core electrons

Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

3 被引用数 (Scopus)

抄録

This letter proposes a relaxation scheme for core electrons based on the frozen core potential method at the infinite-order Douglas–Kroll–Hess level, called FCP-CR. The core electrons are self-consistently relaxed using frozen molecular valence potentials after the valence SCF calculation is performed. The efficiency of FCP-CR is confirmed by calculations of gold clusters. Furthermore, FCP-CR reproduces the results of the all-electron method for the energies of coinage metal dimers and the core ionization energies and core level shifts of vinyl acetate and three tungsten complexes at the Hartree–Fock and/or symmetry-adapted cluster configuration interaction levels.

本文言語English
ページ(範囲)97-103
ページ数7
ジャーナルChemical Physics Letters
663
DOI
出版ステータスPublished - 2016 10 16

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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