Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?

Samir Zein, Serguei A. Borshch, Paul Fleurat-Lessard, Mark E. Casida, Henry Chermette

Résultat de recherche: Articleexamen par les pairs

107 Citations (Scopus)

Résumé

This study aims to assess present day density functionals in the description of spin crossover iron(II) complexes. Two recently synthesized spin crossover complexes were considered. Theoretical calculations were made using 53 of the most popular exchange-correlation density functionals with triple zeta plus polarization quality basis sets. The present work shows that even though different density functionals can lead to different energy gaps between spin states, most of them are very similar for these two compounds when a comparison between energy gaps is sought. The present work shows that even though different exchange correlations can lead to different energy gaps between spin states, the difference between these gaps calculated at different geometries and that calculated at a given reference geometry is surprisingly independent of the choice of functional. The reasons for the similarities and the differences among exchange and correlation functional combinations are discussed.

Langue d'origineEnglish
Numéro d'article014105
JournalJournal of Chemical Physics
Volume126
Numéro de publication1
DOI
Statut de publicationPublished - 2007
Publié à l'externeOui

Note bibliographique

Funding Information:
The authors are grateful to the CINES (Project No. cpt2130) and the IDRIS for computer facilities. One of the authors (S.Z.) thanks the French ministry of education for a Ph.D. scholarship. The authors warmly thank Dr. E. Proynov, G. Matouzenko, and V. Robert for fruitful discussions and suggestions. This study was carried with the support of the CNRS “groupe de recherche en DFT” and the COST working group D26/0013.

ASJC Scopus Subject Areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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