HOMO-LUMO gap and energy


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Quote:Edoapra May 20th 9:27 am
Liuyun
The HOMO and LUMO values that you report at the beginning of your post are relative to the initial guess before the SCF has reached convergence.
Therefore, the HOMO and LUMO values of your run has be extracted from the eigenvalue analysis printed at the end of the run,
i.e. -1.730196D-01 and -1.098084D-01



Thank you very much! You have cleared my doubt.