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Caricato M. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012;8(12):5081-91doi: 10.1021/ct300382a.
Caricato, M. (2012). Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. Journal of chemical theory and computation, 8(12), 5081-91. https://doi.org/10.1021/ct300382a
Caricato, Marco. "Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method." Journal of chemical theory and computation vol. 8,12 (2012): 5081-91. doi: https://doi.org/10.1021/ct300382a
Caricato M. Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method. J Chem Theory Comput. 2012 Dec 11;8(12):5081-91. doi: 10.1021/ct300382a. Epub 2012 Jul 19. PMID: 26593199.
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J Chem Theory Comput. 2012 Dec 11;8(12):5081-91. doi: 10.1021/ct300382a. Epub 2012 Jul 19.

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method.

Journal of chemical theory and computation

Marco Caricato

Affiliations

  1. Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, Connecticut 06492, United States.

PMID: 26593199 DOI: 10.1021/ct300382a

Abstract

The effect of the solvent 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 the equation of motion coupled cluster singles and doubles (EOM-CCSD) is employed. Solvation continuum models like the polarizable continuum model (PCM) provide an efficient alternative to explicit models, since the solvent conformational average is implicit and the solute-solvent mutual polarization is naturally accounted for. In this work, 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.

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