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Forum: ADF

Topic: HOMO-LUMO energies for charged species

Link	Post Time	Author	Message Excerpt
82	17 Mar 2006, 07:03 PM CET	mktk	Hi I am running calculations for charged molecules. I am getting +3 eV as my HOMO and +4.8 eV as my LUMO energies when the charge is -4. For the same molecules, when they are neutralized by stoichiometric number of protons, I get HOMO energies of -8 eV. My questions are - 1. Are these energies reported with respect to vacuum? 2. Am I doing something wrong? 3. How do I get the Fermi energy? 4. Can I simply and directly compare the LUMO of two different species? Thanks for the help mktk

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Received on 2006-03-18 07:00:01