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:
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_”?
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.
Abdullah Bin Faheem
Read more here: Source link