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

This study aims to assess present day d. functionals in the description of spin crossover iron(II) complexes. Two recently synthesized spin crossover complexes were considered. Theor. calcns. were made using 53 of the most popular exchange-correlation d. functionals with triple zeta plus polarization quality basis sets. The present work shows that even though different d. functionals can lead to different energy gaps between spin states, most of them are very similar for these two compds. 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 calcd. at different geometries and that calcd. at a given ref. 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. [on SciFinder(R)]

Références

Titre
Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?.
Type de publication
Article de revue
Année de publication
2007
Revue
J. Chem. Phys.
Volume
126
Pagination
014105/1–014105/13
ISSN
0021-9606
Soumis le 12 avril 2018