Knowledge Base

How can I take into account long-range interactions in polarizability and hyperpolarizability calculations?

The best option is probably to use the M06-2X functional with the Rappoport-SVPD basis set. Note that although corrections like the D3 correction account for dispersion effects, they are applied a posteriori, and thus do not include the response to the applied electric field which is required to calculate the polarizabilities.

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