Thursday, October 26, 2017

physical chemistry - How to obtain the Raman spectrum along every coordinate of a scan in Gaussian?


I am doing a scan calculation using Gaussian09 and adding the Freq=Raman keyword to my input file. My objective is to obtain the Raman spectrum of each conformation in my compound. However, only the Raman spectrum of the last conformation in the scan is calculated. How can I solve this problem?


I understand that I will get negative frequencies, but these will be in a certain frequency range, so I can observe the variation in the signals.
I need to do these calculations, because I want to see the type of conformation that my compound adopts under heating.




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