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Article ID: 68 - Last Modified:

I am calculating an IR spectrum with Jaguar. If some modes are Raman active, will these modes be shown in the calculated IR spectrum?

As of the 2014-1 release, Jaguar can calculate Raman intensities as well as IR intensities, along with the vibrational frequencies. Calculating Raman intensities is not the default, as it is more expensive than calculating IR intensities. You can choose to calculate Raman intensities in the Properties tab of the Jaguar panel, or by adding the keyword iraman=1 to the gen section of the input file. The intensities are printed out in the .out file, and are also shown in the Vibrations panel when you choose to animate vibrational modes in Maestro. However, the IR spectrum plot does not include the Raman intensities.

Keywords: Infra Red, Raman , intensities, frequency, vibrational

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