  We integrate the all-electron electronic structure code FHI-aims into the
general ChemShell package for solid-state embedding (QM/MM) calculations. A
major undertaking in this integration is the implementation of pseudopotential
functionality into FHI-aims to describe cations at the QM/MM boundary through
effective core potentials and therewith prevent spurious overpolarization of
the electronic density. Based on numeric atomic orbital basis sets, FHI-aims
offers particularly efficient access to exact exchange and second order
perturbation theory, rendering the established QM/MM setup an ideal tool for
hybrid and double-hybrid level DFT calculations of solid systems. We illustrate
this capability by calculating the reduction potential of Fe in the
Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for
(photo-)catalytic water oxidation at TiO2(110).
