Assessing frequency-dependent site polarisabilities in linear response polarisable embedding

作者：Norby Morten S^*; Vahtras Olav; Norman Patrick; Kongsted Jacob

来源：Molecular Physics, 2017, 115(1-2): 39-47.

DOI：10.1080/00268976.2016.1177667

• Frequency-dependent embedding potential
• QM/MM embedding
• distributed polarisabilities
• response properties

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.
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• 出版日期2017