Subject: CCL: symm enforced solutions

From: [email-masked] (Goutam Das)
Date: Tue, 31 Mar 1998 21:36:49 +0100

Dear CCLer's:

I wonder if there is a way to enforce symmetry on the optimized structure
of a molecule  (using a key word) in  Gaussian94 without having to define a
Z-matrix using the identical variables for bond lengths, angles and
dihedrals (or in other words making the initial str symmetrical).  I
understand  GAMESS has an option which allows one to specify the symmetry
point group of the optimized structure--I would like to know if anyone has
used this feature and whether there are any advantages/disadvantages of
enforcing symmetry during optimizations.  The small section on symmetry in
the G94 user's guide didn't help--would anyone be so kind to  provide
example input files for example say acetone/nbutane in various
conformations.  Also, would a tighter optimization req (lower gradient at
which opt stops) necessarily make the final str symmetrical?

Thanx in anticipation

Goutam Das

GOUTAM  DAS, Ph.D
RESEARCH SCIENTIST
BETZDEARBORN, HPG INC
PO BOX 4300
9669 GROGANS MILL ROAD
THE WOODLANDS, TX 77387-4300
(H)  281 259 2887
(W) 281 367 6201 ext425
email:[email-masked]
           [email-masked]