All QM/MM simulations were conducted with a locally modified version of the Velox-Chem program 7 equipped with alternate GPU modules for the integral evaluations and XC kernel integrations required for the Fock matrix constructions in the SCF and response parts of the calculations. These calculations were carried out on the GPU partition of either the Dardel cluster at PDC Center for High Performance Computing or the LUMI cluster at CSC-IT Center for Science. In both cases, the node configuration comprised four AMD Instinct MI250X GPU chips, each with two GPU devices known as graphics compute dies (GCDs). A locally modified version of the VIAMD software 57 was used to visualize the molecular and electronic structures of the three model systems.