TY  - JOUR
AU  - do Monte, S. A.
AU  - Müller, T.
AU  - Dallos, M.
AU  - Lischka, H.
AU  - Diedenhofen, M.
AU  - Klamt, A.
TI  - Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)
JO  - Theoretical chemistry accounts
VL  - 111
SN  - 1432-881X
CY  - Berlin
PB  - Springer
M1  - PreJuSER-47321
PY  - 2004
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000220424700005
DO  - DOI:10.1007/s00214-003-0530-7
UR  - https://juser.fz-juelich.de/record/47321
ER  -