HOMO-LUMO gap and energy


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Forum Vet
Starting guess
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