On Mon, Jul 25, 2011 at 9:45 AM, Gkourmpis, Thomas
Thomas.Gkourmpis++
borealisgroup.com <owner-chemistry^ccl.net> wrote:
Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis_._borealisgroup.com]
Joshi Hi
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
method works.
Hope it helps
Thomas
-----Original Message-----
> 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
kjjulie.joshia/gmail.com
Sent: Monday, July 25, 2011 12:38 PM
To: Gkourmpis, Thomas
Subject: CCL: Problem in preparing a proper input geometry for ONIOM
calculations
Sent to CCL by: "Krati Joshi" [kjjulie.joshi%a%gmail.com]
Dear all,
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
there
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.
Thanking You
Krati Joshi
Catalysis Division National Chemical laboratry,Dr. Homi Bhaba road Pune,
India.
Email,kjjulie.joshi-at-gmail.comhttp-:-//www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis
Email and any files transmitted with it are confidential and
intended solely for the use of the individual or the entity to whom
it is addressed. If you have received this Email by error, please
notify the sender and delete the material from any storage device.
Borealis extends no warranties and makes no representations as to
the accuracy or completeness of the information provided. It is the
customer's responsibility to inspect and test our products and
technical advice in order to satisfy itself as to the suitability
of the products and technical advice for the customer's particular
purpose.
-= This is automatically added to each message by the mailing script
=-
E-mail to subscribers: CHEMISTRY^ccl.net or use:
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Subscribe/Unsubscribe:
http://www.ccl.net/chemistry/sub_unsub.shtml
Before posting, check wait time at: http://www.ccl.net
Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/
Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
http://www.ccl.net/spammers.txt
RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/