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Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Southern Denmark, Denmark.
KTH Royal Institute Technology, Sweden.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
University of Southern Denmark, Denmark.
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, 39-47 p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central equations defining specific molecular properties. On the other hand, we also show from a numerical point of view that the consequences of using such a frequency-dependent embedding potential is almost negligible. Thus, for the kind of systems and processes studied in this paper the general recommendation is to use frequency-independent embedding potentials since this leads to less complicated model issues. However, larger effects are expected if the absorption bands of the environment are closer to that of the region treated using quantum mechanics. [GRAPHICS]

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2017. Vol. 115, no 1-2, 39-47 p.
Keyword [en]
Frequency-dependent embedding potential; QM/MM embedding; distributed polarisabilities; response properties
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Identifiers
URN: urn:nbn:se:liu:diva-136372DOI: 10.1080/00268976.2016.1177667ISI: 000396794700006OAI: oai:DiVA.org:liu-136372DiVA: diva2:1087794
Note

Funding Agencies|Danish Councils for Independent Research (DFF) [FI-0602-02122B]; Villum Foundation; DeIC National HPC Center, SDU; Swedish Research Council [621-2014-4646]

Available from: 2017-04-10 Created: 2017-04-10 Last updated: 2017-04-10

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CiteExportLink to record
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Cite
Citation style
  • apa
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  • modern-language-association-8th-edition
  • vancouver
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More styles
Language
  • de-DE
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  • Other locale
More languages
Output format
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