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by naman_katyal
Mon Sep 02, 2019 3:41 am
Forum: VTSTTools
Topic: Can the VTST toolkit generate the Raman spectrum of a system?
Replies: 1
Views: 4190

Re: Can the VTST toolkit generate the Raman spectrum of a system?

Hi To calculate the Raman response you need the derivative of polarizability with respect to the normal mode for all the normal modes for a given system. For this you first need to find the normal modes which can be done using VTST and generate these two files : freq,dat and modes_sqrt_amu.dat. (you...