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Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit

Marco Caricato1, Filippo Lipparini2, Giovanni Scalmani1

  • 1Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, USA.

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|October 28, 2015
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Accurately simulating excited states requires accounting for solvent effects. This study couples Equation of Motion Coupled Cluster (EOM-CCSD) with fluctuating charges (FQ) and polarizable continuum models (PCM) for improved solvent simulations.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Accurate simulation of excited states in solution is crucial for understanding chemical phenomena.
  • Solvent effects significantly alter solute geometry, electronic structure, and response to external fields.
  • Combining explicit and implicit solvent models offers a robust approach to capture solvent influences.

Purpose of the Study:

  • To present a novel computational method coupling Equation of Motion Coupled Cluster singles and doubles (EOM-CCSD) with fluctuating charges (FQ) and polarizable continuum model (PCM) for excited state calculations.
  • To develop a state-specific framework for vertical excitations incorporating both explicit and implicit solvent representations.
  • To introduce and validate approximated schemes for reduced computational cost.

Main Methods:

  • Coupling of EOM-CCSD with a fluctuating charges (FQ) model for explicit solvent representation.
  • Integration with a polarizable continuum model (PCM) for implicit bulk solvent effects.
  • Development and application of a state-specific framework for vertical excitations.

Main Results:

  • Numerical tests on small solute-water clusters show excellent agreement (≤ 0.1 eV difference) between the full EOM-CCSD-FQ/PCM method and reference calculations.
  • Approximated schemes were introduced and demonstrated to perform well, maintaining accuracy (≤ 0.1 eV errors).
  • The developed method accurately captures solvent effects on electronic transition energies and properties.

Conclusions:

  • The coupled EOM-CCSD-FQ/PCM method provides a reliable and accurate approach for simulating excited states in solution.
  • The introduced approximated schemes offer a computationally efficient alternative without significant loss of accuracy.
  • This work advances the capability to realistically model chromophore behavior in condensed phases.