Author Topic: methods for a quality CD spectrum  (Read 4577 times)

jbaltrus

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methods for a quality CD spectrum
« on: June 22, 2010, 07:08:52 am »
I am calculating CD spectra of molecules. Rarely do I get a good representation of experimental CD data with TDDFT. What module in TURBOMOLE allows for more rigorous representation of CD spectrum? My guess is one of the methods within ricc module.

So far the best data has been obtained using Grimme's multirefrence methods or MRCI module in ORCA. Which method within ricc in TURBOMOLE would be the closest in descriptive CD spectra power to those? I work with organic molecules of up to 100 atoms, the good thing is that molecule optimization in ground state can be performed with cheap RIDFT methods and only excited state single point property needs to be calculated for CD spectrum

thanks

Jonas

christof.haettig

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Re: methods for a quality CD spectrum
« Reply #1 on: July 20, 2010, 05:51:22 pm »
CC2 is usually much cheaper than MRCI but often more accurate (balanced).