From chemistry-request@ccl.net Fri Sep  6 10:44:58 1991
Date: Fri, 6 Sep 91 04:57:15 EDT
From: m10!frisch@uunet.UU.NET (Michael Frisch)
Subject: Re: CHELPGUNIX
To: chemistry@ccl.net
Status: R

    We have recently compiled CHELPG to run on our SGI platforms and discovered 
    that we get a different answer for the water test job than the one
    provided in the doc file.  I believe this is a problem with Gaussian 90
    on our boxes not CHELPG as we have always had problems with the STO-3G
    basis set which remain unresolved.  We have been able to reproduce data
    from the article (J. Comput. Chem., 11, 361-373 (1990)) refernced in the
    doc file.  I would appreciate it if anyone who has run CHELPG with a haigher 
    basis set than STO-3G on a relatively small molecule would let me have your
    Gausian and CHELPG output files so I can make an exact comparison.
       Also I would appreciate it if anyone could point out any further discussion
    on choosing Van der Waal's exclusion radii for larger atoms ( second row and
    transition metals ) for use in CHELPG.
    
                                                   Jim Schmidt
                                                   University of Rochester
                                                   Pharmacology Dept.
                                                   jims@duce.medicine.rochester.edu
    jps
    
    

In general, Gaussian 90 works fine on the SGI regardless of basis set.
Anyone who has specific problems or concerns should report them to
moses@gaussian.com.

Mike Frisch
Gaussian, Inc.
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