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Katharina Krause and Thomas Bredow Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO Journal of Computational Chemistry 35

Version of Record online: 17 JAN 2014 | DOI: 10.1002/jcc.23519

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The calculation of fluorescence spectra of solvated molecules requires the structure optimization of excited-state geometries in a solution. Analytic gradients of the MSINDO-sCIS excited-state energies are presented, taking into account both polarization and reorientation effects of the solvent within the conductor-like screening model (COSMO).

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