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DaltonView is a simple program/GUI which allows the user to make plots from TD-DFT excitation spectra. Spectra are generated by applying probability density distributions to each excitation / oscillator strength pair. Output files from Q-Chem, Gaussian, and GAMESS are supported.
The experimental spectrum must be a CSV file with wavelength values in the first column and absorbance values in the second column. See the example provided “example_experiment.csv”.
It is my goal to make this app work for more quantum chemistry programs. If you have any requests for updates, feel free to send me a TD-DFT output from your desired program and I will add it to the list!
