I brought my attention to ASE since I am trying to simulate Raman spectroscopy. I’m very new to this, and It’s hard to judge the limitation of the Resonant Raman calculator. I just have the impression that it is suitable for single molecules and/or very small systems.
My goal is to calculate it for a simulation cell (that I got from a MD) that contains 300000 atoms. Does this seem reasonable to experienced people or computationally impossible?
If impossible, would you have any recommendation on how to compute my Raman spectra for this kind of simulation cell?
Thanks a lot