The accurate calculation of electronic transition energies and properties of isolated chromophores is not enough for realistic simulations of their excited states in solution. In fact, the solvent influences the solute geometry, electronic structure, and response to external fields. Therefore, a proper description of the solvent eect is fundamental. This can be achieved by combining polarizable explicit and implicit representations of the solvent. The former provides a realistic description of solvent molecules around the solute, while the latter introduces the electrostatic eect of the bulk solution and reduces the need of too large a number of explicit solvent molecules. This strategy is particularly appealing when an accurate method such as equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed for the chromophore. In this contribution, we present the coupling of EOM-CCSD with a fluctuating charges (FQ) model and polarizable continuum model (PCM) of solvation for vertical excitations. The theory, implementation, and prototypical applications of the method are presented.

Absorption spectra in solution with the EOM-CCSD method and a classical polarizable explicit/implicit solvation model

246th National Meeting (2013)

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