From owner-chemistry@ccl.net Thu Jul 11 13:11:01 2024
From: "Bailey Wargo baileywargo|a|go.rmc.edu" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL:G: problem with gaussrate/gaussian
Message-Id: <-55192-240711110325-17882-gsRNb1K77zIc7Nz+BmhQSA_._server.ccl.net>
X-Original-From: "Bailey  Wargo" <baileywargo**go.rmc.edu>
Date: Thu, 11 Jul 2024 11:03:23 -0400


Sent to CCL by: "Bailey  Wargo" [baileywargo-*-go.rmc.edu]
Hello all! I am trying to run several different gaussrate test files, and I 
continually get the error:

-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
-
     Cartesian coordinates will be used for bound mode vibrations.
 
*******************************************************************************

 ******************************************************************************

 Potential data from file 4:

     Gaussrate restart calculation


    GAUSSIAN will carry out the electronic
    structure calculations needed for obtaining the
    required data for the POLYRATE calculation

 Error searching Gaussian checkpoint file for gradient


I have checked the shuttle script and it has the correct location for the 
gauss_exedir, gauss_scrdir, and gausspath. My computer is in bash and the 
original scripts are written in csh, which has been causing me some problems. 
My research advisor and I are stumped by this error and we are not sure how to 
proceed. I would really appreciate suggestions on how to solve this error!

Thanks,

Bailey
baileywargo,at,go.rmc.edu