The accurate and reliable simulation of solvated molecules represents a major challenge to theoretical chemistry, particularly for chiro-optical spectroscopic properties such as optical rotation and circular dichroism spectra.  One option is to include the solvent molecules and their interactions with the solute explicitly in the computation.  However, for large molecules and high-level quantum chemical models, this approach rapidly becomes too costly, and more approximate methods become necessary.  Here we report on recent efforts to use frozen-density embedding (FDE) potentials extracted from density functional calculations to incorporate the solvent implicitly in the computation. In particular, we are interested in the sensitivity of such computations with respect to the choice of the one-electron basis set for describing the FDE potential as compared to computations with small numbers of explicit solvent molecules.

Basis set dependence of frozen density embedding potentials in coupled cluster theory

246th National Meeting (2013)

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