Response properties of embedded molecules through the polarizable embedding model

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

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftReviewForskningpeer review

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Resumé

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.

OriginalsprogEngelsk
Artikelnummere25717
TidsskriftInternational Journal of Quantum Chemistry
Vol/bind119
Udgave nummer1
Antal sider20
ISSN0020-7608
DOI
StatusUdgivet - 5. jan. 2019

Fingeraftryk

embedding
Molecules
environment effects
molecules
files
Molecular structure
molecular structure
fragments
inclusions
thresholds
Direction compound

Citer dette

Steinmann, Casper ; Reinholdt, Peter ; Nørby, Morten Steen ; Kongsted, Jacob ; Olsen, Jógvan Magnus Haugaard. / Response properties of embedded molecules through the polarizable embedding model. I: International Journal of Quantum Chemistry. 2019 ; Bind 119, Nr. 1.
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Response properties of embedded molecules through the polarizable embedding model. / Steinmann, Casper; Reinholdt, Peter; Nørby, Morten Steen; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard.

I: International Journal of Quantum Chemistry, Bind 119, Nr. 1, e25717, 05.01.2019.

Publikation: Bidrag til tidsskriftReviewForskningpeer review

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T1 - Response properties of embedded molecules through the polarizable embedding model

AU - Steinmann, Casper

AU - Reinholdt, Peter

AU - Nørby, Morten Steen

AU - Kongsted, Jacob

AU - Olsen, Jógvan Magnus Haugaard

N1 - First published: 04 September 2018

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KW - molecular properties

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