Predicting CASSCF-Derived Magnetic Anisotropy from DFT: A Metal-Centred Model for Co(II)

This lecture presents an ExtraTrees model that uses compact Co-centred DFT descriptors to predict five CASSCF-derived spin-Hamiltonian quantities for Co(II): D, E/D, gx, gy, and gz. Trained on 33,731 audited DFT/CASSCF geometry pairs, the model achieved R² values of 0.967–0.983 for coordination numbers 4–6, without encoding the full ligand molecular graph.