Calculation of UV/Vis-Spectra

For the calculation of ensemble UV/Vis-Spectra CENSO can use ORCA to compute the excitation wavelengths and oscillator strengths for each conformer. From the oscillator strengths the maximum extinction coefficients are calculated based on Boltzmann population. You can find the data for all the excitations in json-format the file excitations.json or in tabular format in the output file of the UV/Vis property calculation.

Plotting the spectrum

The calculated extinction coefficients are to be used to calculate a spectrum as a superposition of Gaussians. The maximum extinction coefficients are calculated for every excitation. Furthermore, the coefficients get weighted by the population of the originating conformer. For plotting the spectrum, the uvvisplot tool can be used.