Dear Sten

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Good morning

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I am a ccl subscribers. Regularly I check the m= ails.

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As suggusted by use I am able to sel= ect the point group and then I saved the coordinates of the selected s= ymmetry of the molecule using "file/save strucutre in xyz format". =0A

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To check symmetry of the the saved geom,&nbs= p;I used gaussview program, to my surprise it have given same initial symme= try of the molecule not the chemcraft saved symmetry molecule.

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Please suggest how to save the symmetry in chem= craft.

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Thanks in advance

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&nbs= p;

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Dr. Joshi Laxmikanth Rao

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IICT, Hyderabad= . India

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=0A= From: Sten Nilsson Lill ste= nil]*[chem.gu.se <owner-chemistry-*-ccl.net>
To: "Rao, J.laxmikanth " <lkjoshiji-*-yah= oo.com>
Sent: Wednesd= ay, 13 May, 2009 1:32:19 PM
Subject= : CCL: Generating symmetry from where it almost exists...

Sent to CCL by: "Sten Nilsson Lill" [stenil=3D-=3Dchem.gu.se]John,

> from my experience Chemcraft is very useful for symmetr= izing molecules.

You can download the program at http://www.chemcraftprog.com/ an= d it works
for Windows and Linux.

If you go to the Edit menu ther= e's an option called "Set Point Group". I
normally let the program sugge= st the symmetry by using the "Auto"
function. There you will get a few p= oint group options to select from. If
the program doesn't include your speci= fic symmetry you can directly define
it to set the point group you are s= earching for, just pick it in the menu.

Hope that helps,

Sten=

> Folks,
>
> I have a bunch of cartesian= geometries that have "almost" C2 symmetry.
> Graphical inspection sa= ys yhey should be C2 but the code I'm using won't
> generate C2, even= with large "out-of-symmetry" threshold values. Can
> anyone> point me to a simple utility that could be used to clean these struct= ures
> up?
>
> Thanks!
>
> John McKelvey
&= gt;

Ph. D. Sten Nilsson Lill
Dep. of Chemistry
University = of Gothenburg
Kemig=E5rden 4
S-412 96 G=F6teborg, Sweden
Phone: +4= 6-31-772 2873
Fax: +46-31-772 3840
E-mail: stenil{}chem.gu.se
Alte= rnative e-mail: stenil{}physto.se

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