Re: [Gausssum-help] Failure of GaussSum to analyze GAMESS frequencies

[Noel O'B. <bao...@gm...>]

Dear Dr. Bradshaw,

The good news is that the problem sounds easy to fix. Your GAMESS
output file does not contain symmetry labels for the harmonic
frequencies ('vibsyms'). Unfortunately, GaussSum expects to find these
and so it doesn't know what to do. I will change the code so that it
will be able to deal with files that do not contain these symmetry
labels.

Could you send me (direct to my email a/c please, not this list) a log
file that shows these problems? This will make it easier to test
whether the problem has been fixed.

Regards,
   Noel

On 14/02/07, Bradshaw, Charles F. <cbr...@mi...> wrote:
> When trying to analyze the frequencies from a GAMESS Hessian run, I
> receive the following errors:
>
>
>
> Starting to analyse the vibrational frequencies
> Using old output folder
>
> ************* Doing the IR *****************
> Going to scale with a scaling factor of 1.0
> Writing scaled spectrum to IRSpectrum.txt
> Log of error messages
> ********************
> Traceback (most recent call last):
>   File "gausssum\gausssumgui.pyc", line 384, in runscript
>   File "gausssum\vibfreq.pyc", line 104, in Vibfreq
>   File "gausssum\vibfreq.pyc", line 68, in dofreqs
> AttributeError: 'GAMESS' object has no attribute 'vibsyms'
>
> Does anyone know how to fix this problem?
>
> Regards,
>
> Dr. Charles F. Bradshaw
> The MITRE Corporation
> MS T630
> 7515 Colshire Drive
> McLean, VA 22102-7508
> W - 703-983-5847
> Fax - 703-983-6989
>
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