How is HOMO-LUMO gap value calculated?
Just Got Here
7:13:21 AM PDT - Wed, May 11th 2016
Hello everyone,

What formula does NWChem use to calculate the HOMO-LUMO gap and how is it possible to get a negative value?

Forum Vet
11:04:46 AM PDT - Wed, May 11th 2016
You get a negative HOMO LUMO gap when the occupation of energy levels does not follow the aufbau principle


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