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Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory.
Journal article

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory.

  • Ricardi N Department of Physical Chemistry, University of Geneva, 30 quai Ernest-Ansermet, CH-1211 Genève, Switzerland. Niccolo.Ricardi@unige.ch Tomasz.Wesolowski@unige.ch.
  • Zech A Department of Physical Chemistry, University of Geneva, 30 quai Ernest-Ansermet, CH-1211 Genève, Switzerland. Niccolo.Ricardi@unige.ch Tomasz.Wesolowski@unige.ch.
  • Gimbal-Zofka Y Department of Physical Chemistry, University of Geneva, 30 quai Ernest-Ansermet, CH-1211 Genève, Switzerland. Niccolo.Ricardi@unige.ch Tomasz.Wesolowski@unige.ch.
  • Wesolowski TA Department of Physical Chemistry, University of Geneva, 30 quai Ernest-Ansermet, CH-1211 Genève, Switzerland. Niccolo.Ricardi@unige.ch Tomasz.Wesolowski@unige.ch.
  • 2018-10-17
Published in:
  • Physical chemistry chemical physics : PCCP. - 2018
Physical and Theoretical Chemistry
General Physics and Astronomy
English Frozen-Density Embedding Theory (FDET) provides a system-independent formal framework for multi-level computational methods. Despite apparent similarity, the interaction energy components commonly used in QM/MM methods do not have their corresponding counterparts in FDET. We show how the effect of the polarisation on the electron distribution in the environment can be (or is) accounted for either explicitly or implicitly within the FDET framework. Numerical examples are provided for vertical excitation energies in four representative cases of embedded chromophores.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/46667
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