Dear Francois,
Thank you very much for your reply. The problem has been sorted out.
Sincerely
Raviprasad Aduri
Quoting FyD <fyd.u-picardie.fr>:
> Quoting Raviprasad Aduri <rpaduri.chem.wayne.edu>:
>
> > I am having trouble in doing a multi-orientation fit using RED-II. I did
> > the Gaussian calculations using "Gaussian Development Version Revision
> > D.01+" and when I run the RED perl script, the output looks like this
>
> > The MEP is/are being computed ... [ FAILED ]
> > See the file(s) "JOB2-gau1-(X).log"
>
> This means the MEP computation did not finish as expected, or the format of
> the
> QM output is not the one expected...
>
> > What I don't understand is that when it says OUTPUT looks nice in the
> > validation step, why is it giving an error message during the MEP
> > calculation part. I am tattaching the ".log" file for your perusal.
>
> 1st this route line is not the one generated by R.E.D... ???
> ------------------------------------------------------------
> #p opt hf/6-31g(d) geom=connectivity test iop(6/33=2) pop=mk
> ------------------------------------------------------------
>
> You modified something in the R.E.D. code, I guess... Why ?
>
> Please use the unmodified version of R.E.D.-II and I guess it should work.
> In particular, the QM calculations are done in 2 steps (i) geom opt. & (ii)
> MEP
> computation (as it was recommended in the AMBER web site...)
>
> >From what I understand the 2 steps are done in the same job in the input
> you
> use...
>
> Regards, Francois
>
> PS Try the R.E.D. tutorials to better understand these 2 steps...
>
> --
> • F.-Y. Dupradeau •
> DMAG EA 3901 & Faculte de Pharmacie, Amiens, France
> ••••
> http://www.u-picardie.fr/labo/lbpd/FyD.htm
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Received on Sun Aug 28 2005 - 00:53:00 PDT
