From NWChem
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| 4:15:31 PM PDT - Thu, Apr 2nd 2015 |
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| The phase "density of states for the HOMO and LUMO orbitals" does not make any sense. A single orbital cannot have a density of states associated with it. DPLOT generates a representation of either the charge density or a molecular orbital in space and is not related to the density of states. You could estimate a density of states by discretizing the energy span of the molecular orbitals and counting how many orbitals have an energy that falls within each bin, i.e. creating a histogram of molecular orbital energies. If all you are interested in is the band gap, a simple approximation can be obtain by simply taking the difference in energy of the HOMO and LUMO, whose energies should be listed in the output file from the calculation.
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