Model configurations, transition moments

TD-DFT) they calculated the transition energies and dipole moments for NMA both in vacuum and in an aqueous solution. Moreover, in the treatment of the solvent they compared two different approaches, i.e., a polarizable-continuum method (COSMO) and a supermolecule approach. For the latter, the authors performed molecular-dynamics calculations using a force-field model and, subsequently, extracted a cluster containing the solute and 3 water molecules that form hydrogen bonds to the solute. Averages over 90 such configurations were ultimately determined. 

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