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@ARTICLE{doMonte:47321,
      author       = {do Monte, S. A. and Müller, T. and Dallos, M. and Lischka,
                      H. and Diedenhofen, M. and Klamt, A.},
      title        = {{S}olvent effects in electronically excited states using
                      the continuum solvation model {COSMO} in combination with
                      multireference configuration interaction with single and
                      doubles ({MR}-{CISD})},
      journal      = {Theoretical chemistry accounts},
      volume       = {111},
      issn         = {1432-881X},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {PreJuSER-47321},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {An implementation of the COSMO continuum solvation model
                      into the MCSCF and MR-CISD programs of the COLUMBUS program
                      system is reported. Equilibrium solvation and
                      non-equilibrium solvation models for the treatment of
                      electronic excitations have been used. Solvatochromic
                      effects have been computed for a representative set of n-pi*
                      and pi-pi* states of formaldehyde, acrolein and pyrazine
                      using several solvents ranging from some with apolar
                      character to water. Agreement with experimental shifts is
                      good within the limits of a continuum model.},
      keywords     = {J (WoSType)},
      cin          = {ZAM},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB62},
      pnm          = {Betrieb und Weiterentwicklung des Höchstleistungsrechners},
      pid          = {G:(DE-Juel1)FUEK254},
      shelfmark    = {Chemistry, Physical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000220424700005},
      doi          = {10.1007/s00214-003-0530-7},
      url          = {https://juser.fz-juelich.de/record/47321},
}