<div dir="ltr">Hi, you can have a look at the TRAVIS program package. It is open source free software, and can compute IR/Raman/VCD/ROA spectra from AIMD trajectories: http://www.travis-analyzer.de There is also a step-by-step tutorial how to setup such a computation: https://brehm-research.de/spectroscopy Please note that a standard trajectory (with only the atom positions) is not enough to compute spectra. You additionally require the dipole moments (and in case of Raman and ROA, also the polarizabilities) in each step. The approach from the tutorial solves this by evaluating the total electron density in each simulation step. Best regards, Martin </div>