From chemistry-request@server.ccl.net Fri Apr 18 11:15:03 2003
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Date: Fri, 18 Apr 2003 11:15:32 -0400 (EDT)
From: Jane-Jane Ou <janeou@che.rochester.edu>
Message-Id: <200304181515.h3IFFWE23218@oz.che.rochester.edu>
To: CHEMISTRY@ccl.net
Subject: CCL:Transition Dipole Moments from Gaussian98 : Summary


The question asked:

Are predicted Transition Dipole Moments
> from Gaussian 98 in good agreement with
experimental values? Are there publications
about this?  

<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<

The responses:

1:
I have heard doubts..

More accurately, with respect to TDDFT... nothing else..

2:
Are you interested in vibrational or electronic transition moments? 
In any case, I think you should distinguish between situations where 
the transition moment direction is determined by the molecular 
symmetry, and those situations where it is not. The paper by 
Radziszewski and coworkers may be of interest to you:

J. G. Ranziszewski et al., "How Predictable Are IR Transition 
Moments? Vibrational Transitions in Propene and Deuterated 
Propenes?", J. Am. Chem. Soc. 118, 10275-10284 (1996)

Thank you for the responses.

Sincerely yours,
Jane Ou




From chemistry-request@server.ccl.net Fri Apr 18 14:25:17 2003
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From: Terry Wright <T.Wright@mdl.com>
To: "'chemistry@ccl.net'" <chemistry@ccl.net>
Subject: FW: Request for papers - CINF session on Advances in Reaction Sea
	rching - ACS New York, September 7-11, 2003 -2nd request for papers
Date: Fri, 18 Apr 2003 11:25:04 -0700
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> Hello
> 
> I would like to invite you or your colleagues to submit abstracts for a
> CINF session entitled 
> "Advances in Reaction Searching", to be held at the next National ACS in
> New York, Sept. 7-11, 2003. 
> This session is co-sponsored with the ORGN and MEDI divisions.
> 
> Please note the deadline for submission of abstracts is May 12.
> 
> Reaction Databases and related reaction information sources have greatly
> helped synthesis chemists 
> in recent years. Now, however, there is so much electronic information
> available, from so many sources, 
> it is often difficult to efficiently search for the "relevant
> information". This session will focus on advances 
> in tools, techniques, and technology for more efficient searching and
> organization of reaction information 
> for the organic chemists. Example topics are listed, but not limited to,
> those below:
> 
> 
> *		New searching applications and functionality for reaction
> retrieval
> *	Reaction registration and building of "in-house" databases
> *	New types of data sources for reaction information
> *	New database models and integration of different types of data
> sources.
> *	Tools or methods for classification or organization of reaction
> information - 
> 	either at the database level or post-search handling
> 
> 
> The format will be 30-minute talks (this includes question time). 
> 
> The online submission system (OASYS) for New York is now active, at:
> 
> <http://oasys.acs.org/acs/226nm/cinf/papers/index.cgi>
> 
> 
> To submit an abstract, please go to this website and select the "advances
> in reaction searching".
> 
> Anyone without web access who wishes to submit an abstract can contact me.
> 
> I look forward to receiving submissions to this symposium. Please contact
> me if you have 
> any questions on this symposium.
> 
> 
> Terry Wright, Ph.D.
> MDL Information Systems, Inc.
> 14600 Catalina Street
> San Leandro, CA 94577
> Phone: 510-357-2222, ext. 1392
> Fax: 510-614-3652
> terryw@mdl.com <mailto:terryw@mdl.com>   
> 


From chemistry-request@server.ccl.net Sat Apr 19 15:11:24 2003
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From: "Warren L. DeLano" <warren@delanoscientific.com>
To: <pymol-users@lists.sourceforge.net>
Cc: <chemistry@ccl.net>, <ccp4bb@dl.ac.uk>
Subject: April PyMOL News: Kick-off, OpenGL Cards, Unix
Date: Sat, 19 Apr 2003 12:11:12 -0800
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Molecular Graphics Users,

In case you haven't heard, I am now full-time on the PyMOL project and
am working to build DeLano Scientific into a self-sustaining Open-Source
software company.  To learn more about our goals, plans, or philosophy,
please read http://www.delanoscientific.com/about.html .  Sponsorship is
welcome via purchase of PyMOL licenses and maintenance/support
agreements.

The past several weeks have been very hectic in dealing with the
transition and in getting caught up on paperwork.  But we now have an
effective workspace (in my garage, for at least a few months) with a
reasonable cross-section of popular PC hardware and operating systems.

The PyMOL web site http://pymol.sf.net now has a list of some of the
OpenGL graphics cards we are supporting, and thus recommending.  This
list may be of interest to non-PyMOL users as well.

Mac, Linux, and Windows will remain the primary PyMOL platforms, but I
welcome your feedback on the following question:  How important is it
that PyMOL run well (be tested and released for use) under traditional
Unix operating systems?  Such as:

   1) IRIX (6.5.x)
   2) Solaris (7, 8, or 9)
   3) Tru64 Unix (for the Alpha) 
   4) and any other Unix platforms (AIX?)

While PyMOL sponsorship will likely provide enough funding to cover
inexpensive Mac and PC hardware, Unix workstations are simply not
affordable for us, given our limited means.  It is not just the cost of
the hardware (which can sometimes be found cheap), but those darn
compiler licenses and hardware support expenses which really get us!

If you wish to see PyMOL tested and released under one or more of the
above OSes, do have have any leads on how we could obtain (or
borrow/access) complete and functioning systems (with compilers) without
breaking the bank?  DeLano Scientific isn't yet big enough to get
semi-permanent loans from vendors, and our one SGI recently died.

Please email me directly warren@delanoscientific.com with your thoughts.


If I don't hear from you, then I will assume Unix support is no longer
important, so please do respond if you care!

Thanks,
Warren

PS.  Although I welcome volunteers willing to support PyMOL releases on
their own Unix hardware, this hasn't worked out too well in the past
because PyMOL bugs can be hard to fix.

When problems are discovered, it is usually necessary for me to have
direct access to the system in order to troubleshoot and resolve things
quickly, and that is why we have adopted the approach of having
supported hardware on-site whenever possible.

--
mailto:warren@delanoscientific.com
Warren L. DeLano, Ph.D. 
Principal
DeLano Scientific LLC
San Carlos, CA, USA




From chemistry-request@server.ccl.net Sat Apr 19 10:14:19 2003
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Date: Sat, 19 Apr 2003 16:14:15 +0200
From: =?ISO-8859-1?Q?Miquel_Sol=E0?= <miquel.sola@udg.es>
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To: chemistry@ccl.net
Subject: Chemistry and architecture relationships
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Dear CCLers,

I have to give a talk to graduate students in Architecture on tools used 
for chemists to
display molecular properties. I would like to start the introduction 
with a reference to
relationships between chemistry and architecture. I know only one clear 
example
of this relation which is the C60 molecule called buckminsterfullerene 
for its similarity
with the geodesic domes made by the architect Richard Buckminster 
Fuller. Do you know
other examples? I will post a summary if there is interest. Thanks in 
advance for your answers.

Best regards,

Miquel

 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-
 Miquel Solà                           
 Institut de Química Computacional         
 Universitat de Girona                   
 Campus Montilivi
 17071 Girona, CATALONIA (Spain)          
 Phone +34.972.41.89.12
 Cellular-Phone:  +34.626.163.580
 FAX   +34.972.41.83.56                               
 World Wide Web: http://iqc.udg.es/~miquel/mike.html   
 e-mail: miquel.sola@udg.es                         
 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-


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       <br>
 
<div class="moz-signature">Dear CCLers,<br>
 <br>
 I have to give a talk to graduate students in Architecture on tools used 
for chemists to<br>
 display molecular properties. I would like to start the introduction with 
a reference to<br>
relationships between chemistry and architecture. I know only one clear example<br>
 of this relation which is the C<small><small>60</small></small> molecule 
called buckminsterfullerene for its similarity <br>
 with the geodesic domes made by the architect Richard Buckminster Fuller.
Do you know <br>
other examples? I will post a summary if there is interest<font
 size="-1">.</font>  Thanks in advance for your answers.<br>
 <br>
 Best regards,<br>
 <br>
 Miquel<br>
       
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<pre class="moz-signature" cols="$mailwrapcol"><font color="#3333ff"
 face="Helvetica, Arial, sans-serif"> -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-
 Miquel Sol&agrave;                           
 Institut de Qu&iacute;mica Computacional         
 Universitat de Girona                   
 Campus Montilivi
 17071 Girona, CATALONIA (Spain)          
 Phone +34.972.41.89.12
 Cellular-Phone:  +34.626.163.580
 FAX   +34.972.41.83.56                               
 World Wide Web: <a
 class="moz-txt-link-freetext"
 href="http://iqc.udg.es/%7Emiquel/mike.html">http://iqc.udg.es/~miquel/mike.html</a>   
 e-mail: <a
 class="moz-txt-link-abbreviated" href="mailto:miquel.sola@udg.es">miquel.sola@udg.es</a>                         
 -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-</font>
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