CCL:G: Symmetry constraint during scan calculation
- From: Robert Molt <r.molt.chemical.physics+*+gmail.com>
- Subject: CCL:G: Symmetry constraint during scan calculation
- Date: Sat, 12 Sep 2015 10:21:34 -0400
Sent to CCL by: Robert Molt [r.molt.chemical.physics#gmail.com]
if you start in a symmetry point group in Gaussian, you tend to follow
it by default. You can make this more explicit by using the symmetry
keyword in Gaussian (check the manual for details).
On 9/12/15 7:34 AM, Mohan maruthi sena maruthi.sena,,gmail.com wrote:
I am trying to perform a scan calculation for SF6 molecule
using Gaussian09. I have optimized the molecule and the symmetry of
the molecule is octahedral. I want to perform scan of angle [FSF]
calculation by imposing D3h symmetry constraint on the molecule [and
also keeping bond length fixed]. How can I do this g09? [option in
Thanks for a reply in advance,
Dr. Robert Molt Jr.
Visiting Associate Professor of Chemistry
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
402 N. Blackford St.
Indianapolis, IN 46202