Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory
Giovanni Bistoni, Iakov Polyak, Manuel Sparta, Walter Thiel, Frank Neese (2018). Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation, 14(7), pp. 3524-3531, DOI: 10.1021/acs.jctc.8b00348.
