Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
Jógvan Magnus Haugaard Olsen, Morten S. Nørby, Jacob Kongsted, Casper Steinmann
We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects are in focus, we show that qualitative agreement between rotatory strength parameters calculated by full quantum mechanical calculations and the more efficient embedding calculations can be obtained. An important aspect in the computation of reliable absorption parameters is the need for conformational sampling. We show that a significant number of snapshots are needed to avoid artifacts in the calculated electronic circular dichroism parameters due to insufficient configurational sampling, thus highlighting the efficiency of the PE model.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00712

DOI: 10.1021/acs.jctc.7b00712

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