[CP2K-user] [CP2K:11248] Re: Visualizing & analyser softwar for inorganic molecule

chaimaa Dahri chaima... at gmail.com
Sat Feb 9 15:38:27 UTC 2019

Hi M. Brehm,
Thanks for replying.
I took a look at TRAVIS but i found out that we can obtain the spectrum of
organic molecule.
And we can’t compute spectra of the inorganic molecule, yet.
Please , Do you have any new informations about this?

Le sam. 9 févr. 2019 à 15:48, M. Brehm <brehmin... at gmail.com> a écrit :

> 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
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