The importance of intermolecular interactions in atomistic simulations of materials, chemical reactions, and biological processes is well known. Optimizing the molecular geometry to find the stationary points on the potential energy surface, followed by calculation of molecular properties and characterization of the interactions at a certain geometry, is a core technique used in theoretical chemistry to analyze molecular structure and intermolecular interactions. By taking into account the energy, E(x 0 ), at a point x 0 on a potential energy surface, we can use the Taylor series to form a quadratic approximation to describe the energy at a nearby point, x = x 0 + △x: