Benedikt M. Flöser

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Benedikt M. Flöser, Yang Guo, Christoph Riplinger, Felix Tuczek, Frank Neese (2020). Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation, 16(4), pp. 2224-2235, DOI: 10.1021/acs.jctc.9b01109.