TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: peiden on July 13, 2011, 04:22:35 PM

Title: Raman intensities with MP2
Post by: peiden 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

Title: Re: Raman intensities with MP2
Post by: christof.haettig 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.