[CP2K-user] Visualizing & analyser softwar for inorganic molecule

M. Brehm brehmin... at gmail.com
Sat Feb 9 14:48:28 UTC 2019


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:


There is also a step-by-step tutorial how to setup such a computation:


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,
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