From NWChem
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| 9:21:06 AM PDT - Fri, Apr 3rd 2015 |
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| To create a plot similar to Figure 3 of that paper, you would just need to create a histogram of the molecular orbital energies. You could also use kernel density estimation if you wanted a smoother estimation of the density of states. The orbital energies should appear in the output file from a standard calculation. The gap would just be the LUMO energy minus the HOMO energy.
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