Subject: Enforcing symmetry within G98

From: "Makowski, Mike" <makowski~at~ppg.com>
Date: Thu, 8 Apr 2004 10:03:12 -0400

I am performing some geometry optimizations in vacuuo on some large organo-metallic complexes with C3 or higher symmetry.

My problem is that I cannot find a way to enforce this symmetry during the optimization routine. Is there a set of keywords that can be employed to prevent G98 from defaulting to C1 symmetry or to enforce a particular symmetry?

The structures we get using C1 optimizations are "reasonable", but clearly should be much better. Based on the resultant bond lengths and angles the symmetry is certainly not obeyed.

Any help would be appreciated.

-Mike

Michael P. Makowski, Ph.D.
Group Leader
Applied Scientific Computing
PPG Industries R&D
412-492-5359 (ph)
412-492-5577 (fax)
makowski~at~ppg.com