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physics.chem-ph2021
Multi-State Formulation of the Frozen-Density Embedding Quasi-Diabatization Approach
Patrick Eschenbach, Denis G. Artiukhin, Johannes Neugebauer
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the o…
physics.chem-ph2021★ 32 cited
Solvation Free Energies in Subsystem Density Functional Theory
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber +2
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of…