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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