Corrected Polarizable Embedding: Improving the Induction Contribution to Perichromism for Linear Response Theory.

Abstract

An extension of the Polarizable Embedding (PE) approach for the computation of perichromatic shifts within linear response theory, termed corrected PE, is presented. It covers the change in induction effects in addition to contributions from electrostatics and non-resonant excitonic coupling and thereby presents a combination of the corrected Linear… (More)
DOI: 10.1021/acs.jctc.7b01033

Cite this paper

@article{Schrder2017CorrectedPE, title={Corrected Polarizable Embedding: Improving the Induction Contribution to Perichromism for Linear Response Theory.}, author={Heiner Schr{\"{o}der and Tobias Schwabe}, journal={Journal of chemical theory and computation}, year={2017} }