[CP2K:5854] Raman spectrum using real time propagation

Mathieu Salanne mathieu... at upmc.fr
Thu Nov 13 13:50:58 UTC 2014

Dear Mohamed,

Unfortunately the dipole moment is not enough to calculate the Raman spectrum, you can only get the IR from it. For the Raman you need the polarizabilities, and thus to do additional calculations on your trajectory. The most straightforward way would be to use Travis, which is well documented:

Best wishes

Le 13 nov. 2014 à 12:21, mohamed khuili <khuili... at gmail.com> a écrit :

> Hello,
> help me to calculate the Raman spectrum using real time propagation, knowing that I got the dipole moment varies in time with the real time propagation for the electron dynamics
> Thank you very much
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