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We propose a new approach for calculating the change of the absorptionspectrum of a molecule when moved from the gas phase to a crystallinemorphology. The so-called gas-to-crystal shift $\Delta{\cal E}_m$ is mainlycaused by dispersion effects and depends sensitively on the molecule's specificposition in the nanoscopic setting. Using an extended dipole approximation, weare able to divide $\Delta{\cal E}_m= -Q W_{m}$ in two factors where $Q$depends only on the molecular species and accounts for all non-resonantelectronic transitions contributing to the dispersion, while $W_m$ is a sumrunning over the position of all molecules expressing the site-dependence ofthe shift in a given molecular structure. The ability of our approach topredict absorption spectra is demonstrated using the example of polycrystallinefilms of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI).

Calculating optical absorption spectra of thin polycrystalline films: Structural disorder and site-dependent van der Waals interaction