Using the geometries from the MD simulation, the multiscale modeling approach shown in Fig. was applied. The effects from the solvent were modeled by embedding potentials produced using PyFraME. For the geometry optimizations, the geomeTRIC package has been employed together with the LSDalton program package and the FraME library. The calculated molecular properties were the Hessian matrix, the dipole gradients, and the polarizability gradients at an incident wavelength of 514.5 nm. These properties were calculated using LSDalton with the OpenRSP library, where the additional environment contributions were also included using FraME.