CCL:G: Symmetry constraint during scan calculation

[Raghu R <raghu.rama.chem||gmail.com>]

Mohan,

Do you want to compute the single point energies along the path connecting the Oh minima to a D3h structure with fixed S-F lengths? If so, you will need a good z-matrix, perhaps with several dummy atoms. You might still need to vary more than one angle and may be even a dihedral angle to go from a octahedron to a triangular prism.

Best,

Raghu

-------
Dr. Raghunathan Ramakrishnan
Institute of Physical Chemistry
University of Basel
Klingelbergstrasse 80
CH4056 Basel
Switzerland
https://sites.google.com/site/raghucompchem/home

On Wed, Sep 16, 2015 at 1:31 PM, Mohan maruthi sena maruthi.sena- -gmail.com <owner-chemistry|ccl.net> wrote:

Hello all,

               Thanks for a reply. I am writing reply so late because I have tried and optimized the system using the symmetry keyword. I have still some doubt regarding symmetry scan calculations,

1) I have given symmetry=follow key word in g09 input file and it has followed the initial symmetry. Suppose my initial symmetry is octahedral and if I want to scan an angle  in d3h symmetry, How can I mention this point group in input file. Is there in any option to mention point group in g09?

Thanks for a reply in advance,

Mohan

On Sat, Sep 12, 2015 at 7:51 PM, Robert Molt r.molt.chemical.physics%gmail.com <owner-chemistry-*-ccl.net> wrote:

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



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