CCL:G: Problem in preparing a proper input geometry for ONIOM
- From: neranjan perera <neranjan007#gmail.com>
- Subject: CCL:G: Problem in preparing a proper input geometry for
- Date: Mon, 25 Jul 2011 13:46:24 -0400
Hi Krati Joshi,
It would be helpful if you have provided
at least a part of the output file to look into the matter. But most probably
during ONIOM calculations, in gaussian it uses additional internal coordinates,
to aid the optimization.
What I am guessing is one of those values might have come
closer to the maximum value,
eg: angle coming closer to 180.
may want to look at the angle/dihedral/distance which has an unreasonable value
and can ask the program not to consider it, using the modredundent keyword.
(more infor can be found in the webpage)
hope it helps.
On Mon, Jul 25, 2011 at 9:45 AM, Gkourmpis, Thomas
Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis_._borealisgroup.com]
The most common error people do when they're preparing ONIOM structures is
either in the definition of the High and low level structures or in the
connecting point between them. In Gaussian the program connects the two sections
(high and low) via a dummy atom/bond (hydrogen). This atom has to be connected
only to one atom and not more as the system cannot deal with it.
I'm sorry I cannot be of more use to you but you don't really provide
any information on how you're building the structure. Anyhow I would
recommend you go through the review papers on the method by the relevant group
that developed it as they're very good and they explain in detail how the
Hope it helps
> From: owner-chemistry+thomas.gkourmpis==borealisgroup.com:+:http://ccl.net" target="_blank">ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com:+:ccl.net] On Behalf Of Krati Joshi
Sent: Monday, July 25, 2011 12:38 PM
To: Gkourmpis, Thomas
Subject: CCL: Problem in preparing a proper input geometry for ONIOM
Sent to CCL by: "Krati Joshi" [kjjulie.joshi%a%gmail.com]
I am working on Gausian 03 from last
few months. Write
now i am working on ONIOM calculations but i am facing a serious
problem in it.Whenever i submit a job, it crashes after some time with
an error message "Error in internal coordinates". It shows that
is some problem in my input geometry therefor i tried several times with
different geometries but still i am not able to fix the problem.so pls
suggest me if anybody knows how to prepare a proper input goemetry for
ONIOM calculations.It will be of great help to me.
Catalysis Division National Chemical laboratry,Dr. Homi Bhaba road Pune,
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