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Re: Erroneous hessian with PCM.

Alex Granovsky
gran@classic.chem.msu.su


Hi Pavel,

if you look into bad output file, you'll find that almost all
$vib groups contain zeros instead of some meaningful data.
In overall, this output looks really strange.

This is definitely a bug, however, this could be either
some hidden bug in Firefly, or, alternatively, the bug
caused by the hardware malfunction on one of the nodes.

Could you please provide the exact input file for our analysis
and verification? In addition, what was the cluster
used for calculations?

Regards,
Alex Granovsky


On Thu Oct 28 '10 7:05am, Pavel Strashnov wrote
-----------------------------------------------
>Dear Firefly community!
>Two very similar hessian+PCM B3LYP/6-13+G(d,p) runs give different results. At first glance one run produced reasonable frequencies, while second run with slightly different geometry gave erroneous values. "RESULTS OF PCM CALCULATION" part of outputs show quite similar values.

>Is it a bug or should I tune PCM by changing OMEGA or FRO for instance? What can cause such behavior?

>Both geometries were obtained by sequential gas phase and $PCM SOLVNT=C2H5OH $END optimization runs at ther same level of theory.
>Output files attached as a rar-archive.
>Thanks in advance.
>Pavel.


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