This Wano plots spectra (IR, UV/Vis) based on the output of DFT calculations for one or several molecules.
The code is based on python and the necessary virtual environment on the server is provided by Simstack.
The required input consists DFT spectrum calculations in the results.yml format of the DFT-Turbomole WaNo (results of other codes in the same format work as well).
Choose which spectra to plot and the corresponding yml files (the calculated transitions must be present in the yml file).
The output of this WaNo consists of (if chosen) one IR and one U/Vis spectrum (absorption and emission) per molecule.