CCL:G: Symmetry constraint during scan calculation



 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:
 
 Hi all,
 
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 input file].
 Thanks for a reply in advance,
 Regards,
 Mohan
 
 --
 Dr. Robert Molt Jr.
 Visiting Associate Professor of Chemistry
 Department of Chemistry & Chemical Biology
 Indiana University-Purdue University Indianapolis
 LD 326
 402 N. Blackford St.
 Indianapolis, IN 46202