Assessment of local response dispersion method for open-shell systems

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Abstract

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.

Original languageEnglish
Pages (from-to)386-392
Number of pages7
JournalChemical Physics Letters
Volume556
DOIs
Publication statusPublished - 2013 Jan 29

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ASJC Scopus subject areas

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

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