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<p style="margin-top:0;margin-bottom:0">Dear Quantum Espresso community,</p>
<p style="margin-top:0;margin-bottom:0">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" </p>
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<span style="font-variant-ligatures: no-common-ligatures;">Davidson iteration:<span class="Apple-converted-space">
</span>5</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">
</span>num of basis: <span class="Apple-converted-space"> </span>33 <span class="Apple-converted-space">
</span>total built basis: <span class="Apple-converted-space"> </span>94</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">
</span>33 <span class="Apple-converted-space"> </span>Transition energy<span class="Apple-converted-space">
</span>1<span class="Apple-converted-space"> </span>:<span class="Apple-converted-space">
</span>0.4255575087</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">
</span>33 <span class="Apple-converted-space"> </span>Transition energy<span class="Apple-converted-space">
</span>2<span class="Apple-converted-space"> </span>:<span class="Apple-converted-space">
</span>0.4538894099</span></p>
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?
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<p style="margin-top:0;margin-bottom:0">Sincerely,</p>
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<p style="margin-top:0;margin-bottom:0">Rishi Rao</p>
<p style="margin-top:0;margin-bottom:0">University of Florida </p>
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