Raman spectrum

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Cristina Sanz Sanz

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Dec 12, 2021, 3:53:16 PM12/12/21

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Dear all,

I've been trying to calculate the Raman spectrum with MOLPRO new implementation and I cannot get it. When I use the intensity option polar=1, within the surf program, Raman intensities are always zero and therefore the vcscf polar=1 option does no calculate the Raman spectrum either.

Can someone provide an input file that actually work for the calculation of the Raman spectrum in some molecule?

Thank you in advance.

Cristina

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