Assessment of local response dispersion method for open-shell systems

研究成果: Article査読

6 被引用数 (Scopus)

抄録

The performance of the local response dispersion (LRD) method has been assessed for open-shell systems. The LRD method provided reasonable dispersion coefficients and atomic polarizabilities. In open-shell van der Waals complexes, the LRD method was found to improve interaction energies and geometries. Furthermore, the LRD method combined with the long-range corrected exchange functional reproduced the magnetic coupling constants as well as interaction energies of radical dimers. We conclude that this combination has a potential for application to magnetic materials based on organic radicals.

本文言語English
ページ(範囲)386-392
ページ数7
ジャーナルChemical Physics Letters
556
DOI
出版ステータスPublished - 2013 1 29

ASJC Scopus subject areas

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

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