I am using crystal 17 for my solid state ab initio calculations. For some reason the program is not able to produce the Raman spectra but have generated born charges.
Is there any way to produce Raman spectra from born charges? any suggestion will be very helpful.
Thank you
Raman intensities depend on the derivative of the polarizability with respect to the normal modes. Apparently, Crystal17 can calculate polarizabilities. So, in principle you "just" would have to write a script that displaces your molecular geometry along all the normal coordinates, performs single point calculations of energy and polarizability for all these cases, calculates polarizability derivatives from that and squares the latter. Then you have the relative Raman intensities for all vibrations by "brute force" calculation.
It's pretty obvious that this is a lot of work. There are packages like SNF (https://reiher.ethz.ch/software/snf.html) that do that for you but I'm not aware of such a software for Crystal17.
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