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Explicit vs. implicit electronic polarisation of environment of an embedded chromphore in Frozen-Density Embedding Theory

Abstract

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.

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Publication details

The article was received on 05 Sep 2018, accepted on 08 Oct 2018 and first published on 08 Oct 2018


Article type: Perspective
DOI: 10.1039/C8CP05634J
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Explicit vs. implicit electronic polarisation of environment of an embedded chromphore in Frozen-Density Embedding Theory

    N. Ricardi, A. Zech, Y. G. Gimbal-Zofka and T. A. Wesolowski, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP05634J

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