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Article ID: 11 - Last Modified:

I just performed a DFT calculation using Jaguar and the HOMO was higher than the LUMO. How can this be?

This can sometimes happen with open-shell systems and when you have near-degeneracies, especially if you are using symmetry. The result that you are observing could be an excited state. You can check the state by reversing the HOMO and LUMO in the restart file and running another calculation. If the energy then increases the original state was valid. This behavior may also indicate that the state is not well defined by a single configuration, and a multiconfiguration method may be needed.

Keywords: Jaguar, HOMO, LUMO, order, DFT

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