Explicit vs. implicit electronic polarisation of environment of an embedded chromophore 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.
- This article is part of the themed collections: PCCP Perspectives and 2018 PCCP HOT Articles