Dear Michael,

This is a somewhat awkward precaution in the code, which considers
positive HOMO orbital energies suspicious for certain cases. (It may
be a side effect of a linear dependent basis set for example.)

You can let your calculation proceed without problems by
specifying

ALLOW POSHOMO

in the input file.

Best regards,
Stan van Gisbergen
 
> 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
 
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Dr. S.J.A. van Gisbergen SCIENTIFIC COMPUTING & MODELLING NV
Phone: +31-20-4447626 Vrije Universiteit, Theoretical Chemistry
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E-mail: vangisbergen_at_scm.com 1081 HV Amsterdam, The Netherlands
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Received on 2003-03-14 08:26:12