Raman spectra with cp2k – details of output files

Hello everyone, 

Since I intend to calculate the Raman spectra using AIMD, I followed the tutorial on the cp2k website which uses the .cube files from cp2k and the Travis software for calculating the Raman spectra. 

However, after calculating the raman spectra, I get different spectra files:
1) spectrum_raman_aniso_ct_

2) spectrum_raman_depol_ratio_ct_

3) spectrum_raman_iso_ct_

4) spectrum_raman_ortho_ct_

5) spectrum_raman_para_ct_

6) spectrum_raman_unpol_ct_

From my understanding, the “spectrum_raman_depol_ratio_ct_” is the

depolarization ratio. However, I am unsure what the rest of the files mean.  From a previous paper (pubs.acs.org/doi/full/10.1021/acs.jpclett.7b01616), they used the “depolarized” Raman spectra to compare with experimental results. But I don’t see a file with a similar name, perhaps “spectrum_raman_unpol_ct_”?

The original guide (brehm-research.de/files/spec_tutorial_2018.pdf) says: ”

These correspond to different measurement setups
(scattering angle, etc.)” and gives the reference ”

Phys. Chem. Chem. Phys., 2013, 15, 6608–6622″. However, I seem to have a hard time discerning the method that can be used to analyze these spectra and compare them to experiments.

If anyone could provide a basic guide or point towards the appropriate literature, that would be greatly appreciated.

Thank you,

Abdullah Bin Faheem

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