From ZPZCM@jazz.ucc.uno.edu  Mon Jul  1 04:01:23 1993
Date: 01 Jul 1993 10:01:23 -0600 (CST)
From: "ZORAN P. ZDRAVKOVSKI" <ZPZCM@jazz.ucc.uno.edu>
Subject: Supercomputer time grants
To: chemistry@ccl.net
Message-Id: <01H00VPUTULI8WY0G8@jazz.ucc.uno.edu>


Hi netters,

	We are presently doing transition state calculations of some 
cyclic polar additions using semi-empirical and ab initio methods.  
The semi-empirical results seem to correlate well with known 
experimental data.  We are using a PC and Silicon Graphics computer 
with little memory and disk space for the ab initio caluclations, so we 
are confined to RHF / STO-3G and 3-21G theory and basis set 
calculations.
	We would like to submit these to higher basis set and theory 
calculations, so the polar nature would be better described than with 
the theory level we are using.  Does anyone know whether we can 
use any of the supercomputer centers for such calculations?  Are 
there any "supercomputer time" grants available?  
	All suggestions and comments are greatly appreciated.

	Zoran Zdravkovski
	Department of Chemistry
	University of New Orleans
	New Orleans, LA 70148
	(504) 286-7090		fax (504) 286-6860
	e-mail ZPZCM@UNO.EDU