Excited States in Solution at Eom-ccsd Level with the Polarizable Continuum Model of Solvation
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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.
We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum model (PCM), where the solute-solvent interaction is specific for the state of interest. Three definitions of the excited state one-particle density matrix (1PDM) are tested in...
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