Knowledge Base

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 TDDFT. In the Theory tab of the Jaguar panel, set the Level of theory to DFT, select Excited states, and set the number of excited states. 20-30 excited states is a reasonable setting.

As of the 2015-4 release, you can include spin-orbit coupling in the TDDFT calculations (SO-TDDFT), which mixes singlet and triplet states and produces phosphorescence as well as fluorescence lifetimes. To use SO-TDDFT, select Spin-orbit ZORA from the Hamiltonian option menu in the Theory tab. You should also make sure you have a basis set that is designed for ZORA, particularly if your structure has heavy elements in it. These basis sets have ZORA in their names.

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.

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles