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Article ID: 1616 - Last Modified:

How do I calculate and visualize the UV/Vis spectrum of a molecule?

To calculate the electronic spectrum of a molecule you need the properties of its excited states: the excitation energies and oscillator strengths. Jaguar can calculate these properties using two methods: CIS and TDDFT. We recommend using TDDFT. In the Theory tab of the Jaguar panel, select Excited states, and set the number of excited states. 20-30 excited states is a reasonable setting.

When the calculation has finished, choose Applications → Jaguar → Plot Spectra, then, in the Spectrum Plot panel, select Type: UV/Vis. Click Plot Spectra for Selected Entries, and select the *.spm file corresponding to your calculation. The spectrum is displayed in the panel. You can change the color of the spectrum, the line shape, and labels of the lines, by selecting the corresponding settings.

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