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Caricato M, Mennucci B, Scalmani G, et al. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. J Chem Phys. 2010;132(8):084102doi: 10.1063/1.3314221.
Caricato, M., Mennucci, B., Scalmani, G., Trucks, G. W., & Frisch, M. J. (2010). Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. The Journal of chemical physics, 132(8), 084102. https://doi.org/10.1063/1.3314221
Caricato, Marco, et al. "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach." The Journal of chemical physics vol. 132,8 (2010): 084102. doi: https://doi.org/10.1063/1.3314221
Caricato M, Mennucci B, Scalmani G, Trucks GW, Frisch MJ. Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. J Chem Phys. 2010 Feb 28;132(8):084102. doi: 10.1063/1.3314221. PMID: 20192285.
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J Chem Phys. 2010 Feb 28;132(8):084102. doi: 10.1063/1.3314221.

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.

The Journal of chemical physics

Marco Caricato, Benedetta Mennucci, Giovanni Scalmani, Gary W Trucks, Michael J Frisch

Affiliations

  1. Department of Chemistry, Yale University, 225 Prospect St., New Haven, Connecticut 06511, USA. [email protected]

PMID: 20192285 DOI: 10.1063/1.3314221

Abstract

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 order to gain information for the development of an integrated EOM-CCSD/PCM method. The calculations show the accuracy of this approach for the computation of such property in solution. Solvent shifts between nonpolar and polar solvents are in good agreement with experiment for the test cases. The completely unrelaxed 1PDM is shown to be a balanced choice between computational effort and accuracy for vertical excitation energies, whereas the response of the ground state CCSD amplitudes and of the molecular orbitals is important for other properties, as for instance the dipole moment.

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