Supercomputer time grants
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-: at :-UNO.EDU