Subject: Molekel and G03

From: Tackley Daniel R - INTE <Daniel.Tackley=at=intertekasg.com>
Date: Fri, 28 May 2004 14:31:45 +0100

Hi All,

I have been using Molekel in conjunction with G98 for the last couple of
years and have been very happy with the quality of analysis that I have been
able to achieve with this combination.

The upgrade from G98 to G03 has led to a few problems, most of which arise
> from the slightly updated layout of the new G03 output file. The main
problems seem to come from the geometry section since on opening the output
file, the molecule in Molekel comes out flattened into 2-dimensions. I can
still manage most visualisations by using cube files but the one analysis
that is not possible is that of vibrational modes. This data can only be
obtained from the G03 output file.

I've tried contacting CSCS (Swiss National Supercomputing Centre) who hold
the rights but their (automated) respone was that they aren't providing any
support. Attempts to get hold of the source code to try to correct it myself
also failed.

Does anyone have any suggestions on:

1. Has anyone else solved this problem?

2. How I might get access to the source code for Molekel?

3. Any other programs that I could use to visualise vibrational modes
(animations and vectors if possible)

Thanks for your help,

Daniel Tackley

--
Dr Daniel Tackley
Computational Chemistry Group
Intertek ASG
PO Box 42
Hexagon House
Blackley
Manchester, M9 8ZS, UK
Tel: +44 (0)161 721 2541
Email: daniel.tackley=at=intertekasg.com

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From: Alessandro Contini <alessandro.contini!at!unimi.it>
Date: Fri, 28 May 2004 17:32:52 +0200

Dear Daniel,
I also faced the same problem, however I didn't solved it. I contacted last 
year the group of CSCS for an analogue reason (upgrading of GAMESS) and the 
suddenly replied giving me a new corrected executable, that later was 
published on their site.
You could however deeply analyze g03 output using Molden (http://
www.caos.kun.nl/~schaft/molden/molden.html), it does a really good job 

Hope this help

Alessandro

Alle 15:31, venerdl 28 maggio 2004, Tackley Daniel R - INTE ha scritto:
> years and have been very happy with the quality of analysis that I have
> been able to achieve with this combination.
>
> support. Attempts to get hold of the source code to try to correct it
> myself also failed.
>
> Email: daniel.tackley!at!intertekasg.com
>
> CONFIDENTIALITY NOTICE: The information contained in this electronic
> message is intended ONLY for the confidential use of the above named
> recipient(s) and may be subject to legal privilege. If the reader of this
> message is not the intended recipient(s) or person responsible for
> delivering it to the intended recipient(s), you are hereby notified that
> you have received this communication in error and that any review,
> dissemination, distribution, copying or use of this communication or the
> information in it is strictly prohibited. If you have received this in
> error, please notify the sender immediately by electronic mail at the
> sender's address set forth above and destroy this electronic message. Thank
> you.
>
>
>
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-- 
Alessandro Contini, Ph.D.
Istituto di Chimica Organica "Alessandro Marchesini"
Universit` degli Studi di Milano, Facolt` di Farmacia
Via Venezian, 21 20133 Milano 
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini!at!unimi.it

---

From: Marcin Dulak <Marcin_Dulak^at^poczta.onet.pl>
Date: Fri, 28 May 2004 17:28:42 +0200

Dear Daniel,

Change the line in the g03 output file from:
"Gaussian 03:  x86-Linux-G03RevB.03 4-May-2003"
 (or the one corresponding to your system), into
"Gaussian 98:  x86-Linux-G03RevB.03 4-May-2003"

Marcin

Tackley Daniel R - INTE wrote:

>Email: daniel.tackley^at^intertekasg.com
>
>To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
>and send your message to:  CHEMISTRY^at^ccl.net
>
>Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST^at^ccl.net 
>HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs 
>
>Jan Labanowski,  jlabanow^at^nd.edu (read about it on CCL Home Page)

-- 
**********************************
 
Marcin Dulak
email: Marcin_Dulak^at^poczta.onet.pl

**********************************

fortune says:

When you don't know what you are doing, do it neatly.