Zhijun Pan

Mar 26, 2024 | pubs.rsc.org | Zhen Tang |Hong Zhu |Zhijun Pan |Jiali Gao

Many-Body Energy Decomposition Analysis (MB-EDA) Scheme based on Target State Optimization Self-Consistent Field (TSO-SCF) Method In this paper, we combine an energy decomposition analysis (EDA) scheme with many-body expansion (MBE) to develop a MB-EDA method to study the cooperative and anti-cooperative effects in molecular cluster systems.