Relativistic frozen core potential scheme with relaxation of core electrons

Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)97-103
Number of pages7
JournalChemical Physics Letters
Volume663
DOIs
Publication statusPublished - 2016 Oct 16

Fingerprint

Electrons
Coinage
Tungsten
electrons
Core levels
Ionization potential
Gold
Dimers
Electron energy levels
valence
Metals
configuration interaction
self consistent fields
acetates
tungsten
dimers
gold
ionization
energy
shift

ASJC Scopus subject areas

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

Cite this

Relativistic frozen core potential scheme with relaxation of core electrons. / Nakajima, Yuya; Seino, Junji; Hayami, Masao; Nakai, Hiromi.

In: Chemical Physics Letters, Vol. 663, 16.10.2016, p. 97-103.

Research output: Contribution to journalArticle

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