Can Semilocal Approximations to the Embedding Potential Tackle Charge-Transfer-to-Solvent Excitations? An Aqueous Thiocyanate Example
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DOI: 10.1021/acs.jctc.5c00991
Abstract: Frozen-density embedding theory (FDET) provides a formal basis for methods employing density-dependent embedding potentials. FDET-based methods involve approximations concerning: (i) the choice of the approximant for the bifunctional v xct nad[ρA,ρB], (ii) the localization of… read more here.
Keywords: charge transfer; solvent excitations; transfer solvent; semilocal approximations ... See more keywords