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…