Dear Colleagues,

I tried to calculate the excitation energies for a medium sized inorganic
molecule and run into strange problems.

I optimized tge geometry and calculated the vibrational frequencies.
Everything looked fine. But when I tried to calculate th excitation
energies by including:

Excitations
 Lowest 10
End

into my input file, the calculation crashes after completing the DFT
cycle, because the HOMO energies are positive. I hadn't had this problem
for the other calculations.

Can anyone explain this behaviour ?

Thank you.

Sincerely,
Michael Patzschke
Received on 2003-03-13 18:54:23