Seamless Multilayer─A Novel Total Energy Partition Scheme for Embedded and Hybrid Calculations.

In this paper, we provide general formulation of a multilayer approach, covering both additive and subtractive quantum mechanics/molecular mechanics (QM/MM) as special cases. After that, we suggest a novel definition of QM/MM total energy based on the consideration of a system divided into three layers. In a simplified form, it is , where layers 1, 2, and 3 represent inner QM, outer QM, and classical MM regions, respectively.