Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems

In this work, an energy decomposition analysis (EDA) method, termed DM-EDA(EB), is introduced to explore intermolecular interactions in large systems by employing a DFT-in-xTB embedding scheme. DM-EDA(EB) integrates density matrix-based EDA (DM-EDA) with the GFNn-xTB method to decompose the total interaction energy into electrostatic, exchange-repulsion, polarization, and correlation terms. Test cases demonstrate that DM-EDA(EB) can accurately analyze total interaction energies in large systems with the computational efficiency comparable to GFNn-xTB. Notably, by using the appropriate partition strategy, DM-EDA(EB) is able to provide quantificational knowledge of individual interactions in large assemblies.