• QM/MM
• NMR
• optical rotation
• AppA
• Camphor
• diazines
• pyridine
• AMOEBA
• response theory

In this thesis work we have explored the potentials of the AMOEBA force field in calculating molecular properties of electric and magnetic response. This was achieved by implementing corrective terms to the response theory equations for a QM/MMpol model with the AMOEBA force field in the developmental version of the GAUSSIAN program. Specifically, we analyzed the NMR shielding tensor and natural optical rotation, obtaining excellent results for the latter property. To validate our implementations, we compared the data obtained from QM/AMOEBA simulations with those from QM/AMBER simulations and the available experimental data. Several systems were studied, including three different diazine-water clusters, a pyridine molecule in a water box, and the protein AppA. These systems were analyzed to assess the method's effectiveness in describing the NMR shielding tensor. For natural optical rotation, a solution of camphor in ethanol was studied. The results proved to be very promising, especially in terms of the accuracy achieved in describing the optical rotation of camphor.