Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
| Autor: | Morten Steen Nørby, Jacob Kongsted, Patrick Norman, Olav Vahtras |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Quantum chemical
Physics 010304 chemical physics Biophysics 010402 general chemistry Condensed Matter Physics distributed polarisabilities 01 natural sciences 0104 chemical sciences QM/MM embedding Frequency-dependent embedding potential Quantum mechanics 0103 physical sciences Theoretical chemistry Embedding response properties Physical and Theoretical Chemistry Molecular Biology |
| Zdroj: | Nørby, M S, Vahtras, O, Norman, P & Kongsted, J 2017, ' Assessing frequency-dependent site polarisabilities in linear response polarisable embedding ', Molecular Physics, vol. 115, no. 1-2, pp. 39-47 . https://doi.org/10.1080/00268976.2016.1177667 |
| ISSN: | 1362-3028 0026-8976 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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