Journal Article

PreJuSER-47321

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD)

do Monte, S. A. ; Müller, T.FZJ* ; Dallos, M. ; Lischka, H. ; Diedenhofen, M. ; Klamt, A.

2004
Springer Berlin

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Please use a persistent id in citations: doi:10.1007/s00214-003-0530-7

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.

Keyword(s): J ; solvatochromic effects (auto) ; multireference CI (auto) ; n-pi* and pi-pi* states (auto) ; polar and apolar solvents (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Betrieb und Weiterentwicklung des Höchstleistungsrechners (I03)

Appears in the scientific report 2004
Notes: Nachtrag

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