%0 Journal Article
%A do Monte, S. A.
%A Müller, T.
%A Dallos, M.
%A Lischka, H.
%A Diedenhofen, M.
%A Klamt, A.
%T Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)
%J Theoretical chemistry accounts
%V 111
%@ 1432-881X
%C Berlin
%I Springer
%M PreJuSER-47321
%D 2004
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000220424700005
%R 10.1007/s00214-003-0530-7
%U https://juser.fz-juelich.de/record/47321