Response properties of embedded molecules through the polarizable embedding model

Casper Steinmann Svendsen, Peter Reinholdt, Morten Steen Nørby, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Research output: Contribution to journalReview articlepeer-review

29 Citations (Scopus)

Abstract

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 review is to give insight into the practical use of the PE model. 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.

Original languageEnglish
Article numbere25717
JournalInternational Journal of Quantum Chemistry
Volume119
Issue number1
ISSN0020-7608
DOIs
Publication statusPublished - 5 Jan 2019

Keywords

  • QM/MM
  • computational spectroscopy
  • molecular properties
  • polarizable embedding
  • response properties

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