The solvent effect on the structure of a molecule in an electronic excited state cannot be neglected. However, the computational cost of including explicit solvent molecules around the solute becomes rather onerous when an accurate method such as EOM-CCSD is employed. Solvation continuum models like PCM provide an efficient alternative to explicit models, since the conformational average is implicit and the solute-solvent mutual polarization is naturally accounted for. In this communication, the coupling of EOM-CCSD and PCM in a state specific approach is presented for the evaluation of energy and analytic energy gradients. Also, various approximations are explored to maintain the computational cost comparable to gas phase EOM-CCSD. Numerical examples are used to test the different schemes.

State specific EOM-CCSD-PCM method for exploring potential energy surfaces of electronic excited states in solution

244th National Meeting (2012)

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