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 Sat Aug 27 2005 - 16:53:00 PDT
