Response properties of embeddedmolecules through the polarizable embeddingmodel

semanticscholar(2018)

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摘要
Funding information Danish Council for Independent Research, Grant IDs: DFF–4181-00370 (C.S.) and DFF–7014-00050B (J.K.); H2020-MSCA-ITN-2017 COSINE, Project ID: 765739 (J.K.); Villum Foundation (J.K.); Carlsberg Foundation, Grant ID: CF15-0823 (J.M.H.O) The polarizable embedding (PE) model is a fragment-based quantum–classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use of the PEmodel. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation.
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