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Wave function (WF) in density functional theory (DFT) embedding methodsprovide a framework for performing localized, high accuracy WF calculations ona system, while not incurring the full computational cost of the WF calculationon the full system. In order to effectively partition a system into localizedWF and DFT subsystems, we utilize the Huzinaga level-shift projection operatorwithin an absolutely localized basis. In this work, we study the ability of theabsolutely localized Huzinaga level-shift projection operator method to studycomplex WF and DFT partitions, including partitions between multiple covalentbonds, a double bond, and transition metal-ligand bonds. We find that ourmethodology can accurately describe all of these complex partitions.Additionally, we study the robustness of this method with respect to the WFmethod, specifically where the embedded systems were described using amulticonfigurational WF method. We found that the method is systematicallyimprovable with respect to both the number of atoms in the WF region and thesize of the basis set used, with energy errors less than 1 kcal/mol.Additionally, we calculated the adsorption energy of H$_2$ to a model of aniron metal organic framework (Fe-MOF-74) to within 1 kcal/mol compared toCASPT2 calculations performed on the full model while incurring only a smallfraction of the full computational cost. This work demonstrates that theabsolutely localized Huzinaga level-shift projection operator method isapplicable to very complex systems with difficult electronic structures.

Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems