Subject: Problem with Gaussrate

From: [email-masked] (Sandra Wauters)
Date: Wed, 4 Nov 1998 08:45:59 +0100

Dear CCL'ers,

I am wondering if anyone has already tried to work with GAUSSRATE ?
In trying to make a job run, I always get the following error message :

 --------------------------------------------------------------------------------
  +306  --------------------------------------------------------------------------------
  +307       Cartesian coordinates will be used for bound mode vibrations.
  +308   *******************************************************************************
  +309
  +310   ******************************************************************************
  +311
  +312   Potential data from file 4:
  +313
  +314       Gaussrate restart calculation
  +315
  +316
  +317      GAUSSIAN 94 will carry out the electronic
  +318      structure calculations needed for obtaining the
  +319      required data for the POLYRATE calculation
  +320
  +321   Error reading Gaussian 94 checkpoint file - 1
~

Has anyone suggestions about how I have to solve this ?

Thanks,

Sandra

---

From: Jose Corchado <[email-masked]>
Date: Wed, 4 Nov 1998 10:35:28 -0600 (CST)

> I am wondering if anyone has already tried to work with GAUSSRATE ?

Yes, a little bit :-)

> In trying to make a job run, I always get the following error message :

For some reason, Gaussrate couldn't read anything from the formated
checkpoint file that Gaussian should have generated. One possible reason
is that you forgot to put the FCHK keyword in the gaussian input (files 70
through 78), so Gaussian runs but it does not write the formatted
checkpoint file, "Test.FChk". Another reason is that the Gaussian job
didn't finish succesfully. A file, esp.fu82, should be present in the
directory you are running Gaussrate. Take a look at it and try to fix the
problem that is causing Gaussian to abort. If this file doesn't exist or
is empty, then Gaussrate couldn't run the Gaussian job, probably because
of a problem in the "shuttle" script. If this is the case, an error
message is usually written in the file with the "time" extension.
               
If you keep having problems, let me know it and we will try to figure out
the solution.  

Jose Corchado
               
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Jose C. Corchado
Department of Chemistry, University of Minnesota
[email-masked]