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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 happen with DFT. 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. If the energy then increases the original state was valid.

Keywords: Jaguar, HOMO, LUMO, order, DFT

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