Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach
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Issue Date
2010-02-23Author
Caricato, Marco
Benedetta, Mennucci
Scalmani, Giovanni
Trucks, Gary W.
Frisch, Michael J.
Publisher
AIP Publishing
Type
Article
Article Version
Scholarly/refereed, publisher version
Rights
The following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/133/5/10.1063/1.3474570
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Show full item recordAbstract
We present a study of excitation energies in solution at the equation of motioncoupled 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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Citation
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.
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