[QE-users] Energy level differences from TDDFT

[Rao,Rishi]

Dear Quantum Espresso community,

I have been running turbo_davidson.x for the molecule Si3H8 and have been getting a long output file. From this output file there is a section that contains the "transition energy"

Davidson iteration:        5

       num of basis:   33   total built basis:   94

        33     Transition energy    1  :                  0.4255575087

        33     Transition energy    2  :                  0.4538894099

The labeling of this transition energy is confusing to me. What exactly is this transition energy? Is transition energy 1 the HOMO-LUMO gap and transition energy 2 the HOMO-LUMO+1 gap?


Sincerely,


Rishi Rao

University of Florida
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