Author Topic: Predicted spectrum from RICC2 calculation  (Read 140 times)

Martylea

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Predicted spectrum from RICC2 calculation
« on: September 22, 2021, 04:30:02 PM »
Hi there

I am trying to calculate UV/Vis absorption spectra for a few molecules using the RI-CC2 method. I have calculated for the first two singlet excited states and reached converged calculations for each of these. I get the output out in the exstates file, and also have $spectrum nm flag in my control file to ensure it prints them. I was expecting the $spectrum keyword to generate a predicted UV/Vis using Lorentzian/Gaussian broadening to create peak shapes etc, but I am not sure how to do this with Turbomole. I am a relatively new user though. I have tried to perform the calculations in TMoleX, but struggle to use the GUI base and much prefer to perform calculations through command line.

In short, how to plot a predicted spectra?

Thanks