CCL:G: MOPAC job,which other way?
- From: Paul Fleurat-Lessard
<Paul.Fleurat-Lessard-x-ens-lyon.fr>
- Subject: CCL:G: MOPAC job,which other way?
- Date: Mon, 10 Jan 2011 10:57:18 +0100
Sent to CCL by: Paul Fleurat-Lessard [Paul.Fleurat-Lessard]_[ens-lyon.fr]
Hi,
Another option is Gabedit. It is a freely available code that works on
Linux,
Mac and Windows. It is a grahical interface for many ab initio code
such as
Mopac2009, Gaussian, Firefly (ex-PC Gamess), QChem and others:
http://sites.google.com/site/allouchear/Home/gabedit
Regards,
Paul.
Le 09/01/2011 00:11, Thomas Patko tpatkoa/gmail.com a écrit :
I typically run MOPAC 2009 using WebMO whether on Linux, Mac or Windows:
http://www.webmo.net/
The offer support for MOPAC 2009, and there is a fully functional free version
available (although some features are restricted to the commercial version).
Cheers,
Thomas
On Sat, Jan 8, 2011 at 11:51 AM, Olawale Lukman Olasunkanmi waleolasunkanmi ~
gmail.com <http://gmail.com> <owner-chemistry..ccl.net
<mailto:owner-chemistry..ccl.net>> wrote:
Sent to CCL by: "Olawale Lukman Olasunkanmi"
[waleolasunkanmi__gmail.com
<http://waleolasunkanmi__gmail.com>]
when I want to run calculations with MOPAC I go thus:
- I draw the molecule with chemdraw
- I save the 3D model as a mopac input file
- I then open the saved file with mopac
the geometry optimization is done automatically, using default settings.
But the problem is, I need more than the default settings. I want to use the
mopac keywords. Kindly, explain how I can do it so that I can use the
various keywords to suite my calculations.
Thank you.>
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--
Fleurat-Lessard Paul, Assistant Professor
Laboratoire de Chimie e-mail: Paul.Fleurat-Lessard-,-ens-lyon.fr
Ecole Normale Supérieure de Lyon Tel: + 33 (0)4 72 72 81 54
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