Article ID: 68 - Last Modified: September 12, 2011
I am calculating an IR spectrum with Jaguar. If some modes are Raman active, will these modes be shown in the calculated IR spectrum ?
Jaguar doesn't calculate Raman intensities which are much more expensive to calculate than IR intensities. Jaguar calculates all vibrational frequencies regardless of whether they are IR- or Raman-active or not.
Keywords: Infra Red, Raman , intensities, frequency, vibrational
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