The performance of the excited state methods for the prediction of vertical excitations in the crystal environment was evaluated using QM/MM techniques. To represent the crystal environment, we first refined the experimental crystal structures of TPA and IPA (retrieved from the Cambridge Crystallographic Database, with CCDC codes 1269122 for TPA and 1108748 for IPA ) by performing periodic boundary condition DFT calculations as imple-mented in Quantum Espresso. The PBE-D2 functional, including a dispersion correction, was employed with a plane-wave cutoff of 30 Ry and a Monkhorst-Pack k-point grid of (1x2x1), chosen based on the unit cell shape. The projector augmented wave (PAW) pseudopotential was used to model the nuclei and core electrons, while the valence electrons were treated explicitly. The optimisations were carried out by relaxing the structure within the unit cell while keeping the cell dimensions fixed at their experimental values.