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Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden .ORCID iD: 0000-0002-1191-4954
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, 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.

Place, publisher, year, edition, pages
Taylor & Francis, 2017. Vol. 115, 39-47 p.
Keyword [en]
distributed polarisabilities, Frequency-dependent embedding potential, QM/MM embedding, response properties, Quantum theory, Frequency dependent, Frequency independent, Molecular properties, Polarisabilities, Quantum chemical, Systems and process, Quantum chemistry
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198703DOI: 10.1080/00268976.2016.1177667ISI: 000396794700006Scopus ID: 2-s2.0-84966589329OAI: oai:DiVA.org:kth-198703DiVA: diva2:1059141
Note

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-04-07Bibliographically approved

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