Hello,
I am still new with NWchem software. I got different result for Homo and Lumo energies at the two level of theories, that is HF and DFT theories. Could any one explaint to me why the energies is different ? I am thinking that the Homo and Lumo energies will be thesame since they were represention of the probable state of the electrons. Thank you.
Auwalu Musa