Use of a general-purpose force field introduces a mismatch between the potential energy surface (PES) sampled during MD and the ideal QM surface, thus complicating the interpretation of host-induced environmental effects in OLED materials. It has been reported in a combined MM and QM study of the structural and vibrational properties of a light harvesting apocarotenoid, peridinin, that standard transferable force fields perform poorly in reproducing bond lengths, electronic excitations, spectral densities and vibrational features, in comparison with specifically tuned force fields. The necessity of developing moleculeand state-specific force fields for modelling TADF molecules has been highlighted in a recent perspective paper. Force fields derived from QM calculations specifically for a molecule of interest represent a fundamentally different approach, which can address the aforementioned need. Various methods to generate ab initio force fields from QM exist in the literature, for example, by fitting force field parameters to reproduce QM energies and forces for a set of configurations, or by breaking down the QM interaction energy with intermolecular perturbation theory. However, most of these methods employ more complex functional forms compared to the transferable force fields, which increases their computational expense and reduces their compatibility with popular MD packages.