CECAM Workshop

  • Author/Organiser: Mikael P. Johansson and Marcel Swart, Girona University, Spain
  • Event Website: http://www.cecam.org/workshop-671.html
  • Event Date: 18 September 2012 to 21 September 2012
  • Event Type: Workshop / Training Course
  • Venue: University of Zaragoza, Zaragoza, Spain

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The electrons surrounding the nuclei of all matter around and within us can be in two different states, denoted the electron spin. This effect, although being purely quantum-chemical, has profound implications for real-world, large-scale systems like, for example, living tissue. Elucidating the role and effect of different spin states on the properties of a system, even deciding which spin-state occurs naturally, is presently one of the most challenging endeavors both from an experimental and theoretical point-of-view.

At present, the situation is such that it is advisable to always include the results from a number of different quantum-chemical methods, to be ensure the results are consistent. In practice, when large molecular systems are of interest, the density functional theory (DFT) approach is the only viable alternative. There are, however, many different functionals that are proposed by different research groups (B3LYP*, TPSSh, OPBE/OLYP, SSB-D, M06-L, B3LYP, B2PLYP, …), without a clear consensus on which should be used (and why).

The motivation for proposing this workshop is to be able to get together important players in the field and discuss this unfortunate situation thoroughly. The aim is to reach consensus on the current situation at hand, and more importantly, discuss best practices on how to deal with the problem in future scientific research.

The focus of the workshop will not be limited only to theory; many of the assumptions about spin-state preferences are based on experimental data, which may not be not conclusive in each and every case.

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