Re: CHELPGUNIX

[m10!frisch -8 at 8- uunet.UU.NET (Michael Frisch)]

    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 -8 at 8-
 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 -8 at 8- gaussian.com.
 Mike Frisch
 Gaussian, Inc.
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