Towards this goal, we have investigated and developed a range of methods for deriving FF parameters directly from QM calculations with minimal experimental fitting. One of the techniques employed in this study is the modified Seminario method, which enables the derivation of bond stretching and angle bending force constants directly from the QM Hessian matrix computed at the optimized geometry. Deriving bonded FF parameters from QM data, and in particular from the Hessian matrix is a well-established concept.