[Todos] Hoy Coloquio FISICA MOLECULAR - QUIMICA COMPUTACIONAL

[Pablo Dmitruk]

Recordamos el coloquio extra de hoy:

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   viernes 6  de noviembre a las 14 hs

    Aula Federman, 1er piso Pabellón I,
    Ciudad Universitaria


  "Should we trust DFT Calculations of Molecular Spectra?
  Benchmarking DFT with Coupled Cluster Calculations"

                     Stephan P. A. Sauer

  Computing in Chemistry Group
  Department of Chemistry, University of Copenhagen


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  Density Functional Theory (DFT) has become the favorite tool for
  computational studies on larger molecules. This is mainly due to its low
  order scaling of the computational cost and to the fact that an
  interpretation of the results in terms of molecular orbitals is possible in
  contrast to other methods, which go beyond the mean field approximation for
  the electron-electron repulsion. However, no systematic hierarchy of methods
  exist within the framework of DFT. Therefore it is not possible to check the
  accuracy of a particular DFT method by going to a higher level method in the
  same hierarchy, but one has to compare to either experimental results or
  results of correlated wavefunction methods. In my presentation I will
  discuss such comparisons with results from high level Coupled Cluster
  calculations including triple excitations for electronic excitation
  energies, NMR chemical shifts and indirect nuclear spin-spin coupling
  constants as well as ESR hyperfine coupling constants. I will try to address
  the question of the accuracy, which one can expect of DFT calculations of
  these spectral properties.
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