CCL:G: software
- From: "Sten Nilsson Lill"
<stenil|,|chem.gu.se>
- Subject: CCL:G: software
- Date: Sat, 2 Aug 2008 21:49:08 +0200 (CEST)
Sent to CCL by: "Sten Nilsson Lill" [stenil===chem.gu.se]
Hi Daniel,
in Chemcraft
check under Tools/Show parameters table
Then just copy to your favorite program handling spreadsheets.
Chemcraft gives you all bond lengths and angles but not dihedral angles as
far as I could see. Another thing I could not do was to pick out a
selection of atoms. If your molecule is big you will get a lot of data in
your table that you might have to process once more to reduce the info you
want in your publication.
Hope this helps,
Sten
> Hi:
>
>
>
> I downloaded ChemCraft and tried it, but I could not find how
>
> to render a table (not a picture) and how to make it suitable
>
> for publication. Any hints will be appreciated.
>
>
>
> Best regards,
>
>
>
> Daniel
>
>
>
> De: owner-chemistry~~ccl.net [mailto:owner-chemistry~~ccl.net]
> Enviado el: Sábado, 02 de Agosto de 2008 07:42 a.m.
> Para: Glossman-Mitnik, Daniel
> Asunto: CCL:G: software
>
>
>
> chemcraft can do it
>
> On 02/08/2008, Dr. Daniel Glossman-Mitnik dglossman-.-gmail.com
> <owner-chemistry===ccl.net> wrote:
>
> Dear netters:
>
>
>
> Does anyone know about a program that can take the output of a
>
> Gaussian run for the molecular structure and render a table with
>
> bond lengths, angles and dihedrals, suitable for publication?
>
>
>
> Thanks in advance,
>
>
>
> Daniel Glossman-Mitnik
>
>
>
> E-mail: dglossman#gmail.com
>
>
>
>
>
>
> --
> Dr. Zaki Safi
>
> Assist. Prof. of Quantum Chemistry,
> Chemistry Department,
> Faculty of Science,
> Al Azhar University-Gaza
> P.O. Box 1277 Gaza,
> Palestinian Authority
>
> Tel: 00970-8-2824010/20, Ext:1163,
> Fax: 00970-8-2823180.
> mobile: 0970-59-9729443
>
> E-mail: z.safi===alazhar-gaza.edu
> safizaki===hotmail.com
>
>
Ph. D. Sten Nilsson Lill
Dep. of Chemistry
Göteborg University
Kemigården 4
S-412 96 Göteborg, Sweden
Phone: +46-31-772 2901
Fax: +46-31-772 3840
E-mail: stenil^chem.gu.se
Alternative e-mail: slill1^lsu.edu