Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^2: Need for fermi level correction to compare LUMO
Thank you Prof. Alex. Now I have zero orbital energy (at 0 eV) as a reference zero. If negative LUMO energies are quite typical (esp. for DFT), is it okay if i add any random value (for each orbitals) in order to get positive LUMO?
Let I have molecule with LUMO energy at -2 eV and HOMO -4 eV. In order to get positive LUMO, I add 2.1 eV to each orbitals, and now the LUMO energy becomes 0.1 eV and HOMO at -1.9 eV. Is this method allowed? Is there any standard method to do it?
Mon May 12 '14 11:48am
This message read 597 times