>I am trying to calculate Excitation energies for a Porphyrin model
>and get the following error message when the excitation part starts:
>
>" Error in ReadEpsilons: Nearly degenerate HOMO/LUMO not allowed"

You can easily see if this is a bug, or a true error. Look at the
orbital eigenvalues and see if the HOMO /LUMO are really close in
energy.

If they are less than 1.0e-3 (au) from each other, your system may
need some special treatment in order to get excitation energies.

if the difference is greater, this is probably a bug.

Marcel.
Received on 2000-08-17 11:17:43