From Louis.Grace@um.cc.umich.edu  Sat Mar 13 08:58:26 1993
Date: Sat, 13 Mar 93 13:58:26 EST
From: Louis.Grace@um.cc.umich.edu
To: chemistry@ccl.net
Message-Id: <20891530@um.cc.umich.edu>
Subject: Isotopic substitution on g92


Dear Everyone,
 
     As a reference for some benzenoid compounds I'm studying, I'm doing
ab initio calculations (using Gaussian92) on benzene and benzene-d6.
I've successfully run the benzene molecule, but when I try a frequency
calculation on benzene-d6, g92 doesn't seem to like my input file.  It keeps
giving me "Expecting floating point, found end of line."  Does anyone know
the exact format of an input file for a frequency calculation with isotopic
substitution (using the keyword, freq=readisotopes) under g92?  Also, my
benzene molecule was built with a dummy variable in the center, and it is
the first line in the z-matrix.  Do I just ignore this when putting in my
isotopic masses?
 
     Thanks to anyone who can help me!
 
                                           Louis Grace
                                           Department of Chemistry
                                           University of Michigan
                                           Ann Arbor, Michigan   48104

From PEARLMAN@VAX.PHR.UTEXAS.EDU  Sat Mar 13 09:30:15 1993
Date:    Sat, 13 Mar 1993 15:30:15 -0600 (CST)
From: PEARLMAN@VAX.PHR.UTEXAS.EDU
Message-Id: <930313153015.46b7@VAX.PHR.UTEXAS.EDU>
Subject: 1993 Gordon Research Conf. on Quant. Structure/Activity Relationships
To: chemistry@ccl.net


Greetings,

The 1993 Gordon Research Conference on Quantitative Structure/Activity
Relationships will be held in Tilton, New Hampshire, between August 8th
and 13th.  The program was published in the February 19th issue of
'Science.'  If you would like me to send you a copy, please let me know.

The published program did not indicate the fact that there will be four
poster sessions.  These are entitled:
  1. Molecular Modelling Applications to QSAR
  2. Structure and Stability of Proteins and Protein-Ligand Complexes:
     Experimental and Computational Approaches
  3. Solvation, Transport, and Toxicity
  4. QSAR Success Stories

Please consider attending the QSAR Conference and presenting a poster.
If you need a GRC Application Form, please let me know.

   --- Bob Pearlman,
       Vice Chairman of 1993 GRC on QSARs
       pearlman@vax.phr.utexas.edu