Open a log file that is the result of a TD-DFT calculation. For best results, the TD-DFT calculation should include the following keyword "IOP(9/40=2)".

Choose the python script UVVis.py.

Choose the start and end (in nm) of the convoluted spectrum, as well as the number of points you wish to have in the calculated spectrum. FWHM refers to the full width at half-maximum of the gaussian curves used to convolute the spectrum. FWHM should be entered in cm^-1.

After you have set the various parameters, click on the GaussSum logo to run UVVis.py.

The details are written to gausssum2.0/UVSpectrum.txt and gausssum2.0/UVData.txt. The file UVData.txt contains information on the contribution of singly-excited configurations to each electronic transition.

If there is a file in the gausssum2.0 directory called orbital_data.txt containing information on the percent contributions of various groups (e.g. ligands and metal centers) to the various molecular orbitals, UVVis.py will use that data. It will calculate, for each transition, the change in charge density on each group. This information will be added to gausssum2.0/UVData.txt. (For more information, please see "How to find the % contribution of a group to each molecular orbital".)

If you wish to use EDDM.py to create electron density difference maps corresponding to various electronic transitions, you should leave UVData.txt in the gausssum2.0 directory and run EDDM.py. For more information, please see "How can I create an electron density difference map?".