From owner-chemistry@ccl.net Fri Sep 21 15:49:00 2012 From: "Nuno A. G. Bandeira nuno.bandeira##ist.utl.pt" To: CCL Subject: CCL: Symmetry Message-Id: <-47647-120921134049-24947-LG2uZ+oloYuemD+nOkdUNg_+_server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/alternative; boundary="------------070502090506080908030008" Date: Fri, 21 Sep 2012 18:40:38 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|a|ist.utl.pt] --------------070502090506080908030008 Content-Type: text/plain; charset="UTF-8"; format=flowed Content-Transfer-Encoding: 8bit On 21/09/2012 17:13, Sergio Manzetti sergio.manzetti^^gmx.com wrote: > Dear CCLrs, it is evident that molecular symmetry is not straight > forward for complex molecules. Are there any computational methods to > determine the symmetry of an input structure, and its subgroups? > Chemcraft can do it in a very illustrative way. The "Computational methods" are present in physical and inorganic chemistry textbooks in dichotomous trees. If you have lego to model your molecule it helps. What's harder is to symmetrize molecules which the aforesaid program can do as well as others like ADFview or Gaussview. -- Nuno A. G. Bandeira, AMRSC C8 - Centro de Química e Bioquímica FCUL, Campo Grande Lisbon 1749-016 PORTUGAL http://www.researcherid.com/rid/B-6399-2012 http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa -- --------------070502090506080908030008 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: 8bit
On 21/09/2012 17:13, Sergio Manzetti sergio.manzetti^^gmx.com wrote:
Dear CCLrs, it is evident that molecular symmetry is not straight forward for complex molecules. Are there any computational methods to determine the symmetry of an input structure, and its subgroups?


Chemcraft can do it in a very illustrative way.

The "Computational methods" are present in physical and inorganic chemistry textbooks in dichotomous trees. If you have lego to model your molecule it helps.

What's harder is to symmetrize molecules which the aforesaid program can do as well as others like ADFview or Gaussview.


-- 
Nuno A. G. Bandeira, AMRSC  
C8 - Centro de Química e Bioquímica
FCUL, Campo Grande 
Lisbon 1749-016 
PORTUGAL
http://www.researcherid.com/rid/B-6399-2012
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa
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