QSite
QSite is a multi-scale simulation tool that utilizes the QM/MM method, which combines the principles of quantum mechanics and molecular mechanics. It is designed to accurately predict the molecular configurations, energetics, and the electronic structures of a reactive system through quantum chemical treatment of atoms, providing crucial insights into reactive chemistry essential for understanding chemical transformation in the presence of intermolecular interactions. QSite is equally applicable for describing non-reacting chemical systems.
QSite requires a QSite license and has the following dependencies: Jaguar.