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Author Topic: Raman intensities with MP2  (Read 8940 times)

peiden

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Raman intensities with MP2
« on: July 13, 2011, 04:22:35 PM »
Hello,
I was wondering if it is possible to calculate Raman intensities on mp2 level with Turbomole 6.3 (regarding to the documentation it shouldn't be possible as egrad doesn't support mp2...). Well, I just tried it by running a geometry calculation on RIMP2 level followed by NumForce/egrad/intense. Interestingly, no error message was returned and I got Raman intensities. Are these intensities (or better the polarizabilities) calculated with HF?
Best regards
Philipp
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christof.haettig

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Re: Raman intensities with MP2
« Reply #1 on: August 11, 2011, 06:06:32 PM »
If you didn't had any DFT options enabled, the answer is yes: you did a SCF calculation for raman intensities at an MP2-optimized geometry and using the MP2 normal coordinates/frequencies.
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