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Subject: CCL:optimization in the excited state (CIS, G03)
Date: Wed, 22 Sep 2004 09:21:12 +0200
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Thread-Topic: CCL:optimization in the excited state (CIS, G03)
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From: "Igor Avilov" <avilovi^at^averell.umh.ac.be>
To: <CHEMISTRY^at^ccl.net>
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Dear colleages,

Recently I encountered a problem with geometry optimization in S1 state by CIS method (realized in G03). 

First of all the total energy did not decrease from larger value to the smaller one, but increased (!), then the optimization process began to oscillate between two structures. 

Could you suggest the explanation (and possible remedy) for this behaviour?

I'm sorry if I ask the question that was already answered.

Thank you in advance,
Igor Avilov.



From chemistry-request@ccl.net Tue Sep 21 20:27:04 2004
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From: Wendy Cornell <wdcornell<<at>>yahoo.com>
Subject: ACS COMP Division - call for papers for Spring 2005 mtg in San Diego
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Dear Colleagues,
The COMP section of the ACS OASYS Web site is now open for abstract submissions for the Spring 2005 National Meeting to be held March 13-17 in San Diego.  The deadline for abstract submissions is November 5, 2004.   
http://oasys.acs.org/
 
The following symposia are scheduled:

   General Oral - Quantum Chemistry (C)
   General Oral - Molecular Mechanics and Simulation (C)
   General Oral - Drug Discovery (C)
   General Oral - Miscellaneous (C)
   General Posters (C)
   ACS Award for Computers in Chemical and Pharmaceutical Research (I)
   Understanding Protein-Ligand Interactions (I/C*)
   John Pople Memorial Symposium (I)
   Michael Klein 65th Birthday Symposium (I)
   Safe Exchange of Chemical Information: Can We See the Unlimited Possibilities? (I/C*)
   Applications of Information Theory in Chemistry (I/C*)
 I  - invited abstracts
C  - contributed abstracts
C* - contributed abstracts will be reviewed by symposium organizers; 
       abstracts not accepted will be moved to appropriate General Oral session.
 
Best regards,
 
-Wendy Cornell
Program Chair
ACS COMP Division
Merck Research Labs
Rahway, NJ
 
 



		
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vote.yahoo.com - Register online to vote today!
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<DIV>
<DIV>
<P>Dear Colleagues,</P>
<DIV>The COMP section of the ACS OASYS Web site is now open for abstract submissions for the Spring 2005 National Meeting to be held March 13-17&nbsp;in San Diego.&nbsp; The deadline for abstract submissions is November 5, 2004.&nbsp;&nbsp; </DIV>
<DIV><A href="http://oasys.acs.org/">http://oasys.acs.org/</A></DIV>
<DIV>&nbsp;</DIV>
<DIV>The following symposia are scheduled:</DIV>
<UL>
<LI>General Oral - Quantum Chemistry (C)</LI>
<LI>General Oral - Molecular Mechanics and Simulation (C)</LI>
<LI>General Oral - Drug Discovery (C)</LI>
<LI>General Oral - Miscellaneous (C)</LI>
<LI>General Posters (C)</LI>
<LI>ACS Award for Computers in Chemical and Pharmaceutical Research (I)</LI>
<LI>Understanding Protein-Ligand Interactions (I/C*)</LI>
<LI>John Pople Memorial Symposium (I)</LI>
<LI>Michael Klein 65th Birthday&nbsp;Symposium (I)</LI>
<LI>Safe Exchange of Chemical Information: Can We See the Unlimited Possibilities? (I/C*)</LI>
<LI>Applications of Information Theory in Chemistry (I/C*)</LI></UL>
<DIV>&nbsp;I &nbsp;-&nbsp;invited abstracts</DIV>
<DIV>C&nbsp; -&nbsp;contributed abstracts</DIV>
<DIV>C* - contributed abstracts&nbsp;will be reviewed by symposium organizers; </DIV>
<DIV>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;abstracts not accepted will be moved to appropriate General Oral session.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Best regards,</DIV>
<DIV>&nbsp;</DIV>
<DIV>-Wendy Cornell</DIV>
<DIV>Program Chair</DIV>
<DIV>ACS COMP Division</DIV>
<DIV>Merck Research Labs</DIV>
<DIV>Rahway, NJ</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV></DIV></DIV><p>
		<hr size=1>Do you Yahoo!?<br><a
href="http://vote.yahoo.com">vote.yahoo.com</a> - Register online to vote today!
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>
>
>Foundations of Chemistry
>Philosophical, Historical, Educational and Interdisciplinary Studies 
>of Chemistry
>
>volume 6, No 3, (2004)
>
>
>
>Editorial 18
>pp. 199-201	Eric R. Scerri
>
>
>Pierre Duhem: Mixture and Chemical Combination and Related Essays. 
>Edited and translated, with an Introduction, by Paul Needham
>pp. 203-232	Robert J. Deltete, Anastasios Brenner
>
>
>Mixture and Chemical Combination and Related Essays: A Response to 
>Robert Deltete and Anastasios Brenner
>pp. 233-245	Paul Needham
>
>
>Fred Basolo: From Coello to Inorganic Chemistry: A Lifetime of Reactions
>pp. 247-250	George B. Kauffman, Laurie M. Kauffman
>
>
>Corrigendum
>pp. 251-251
>
>
>Author Index Volume 6
>pp. 253-253
>
>
>Contents of Volume 6
>pp. 255-257
>
>
>Instructions for Authors
>pp. 259-265


>----------------------------------------------------------------
>
>
>Dr. Eric Scerri ,
>UCLA,
>Department of Chemistry & Biochemistry,
>607 Charles E. Young Drive East,
>Los Angeles,  CA 90095-1569
>USA
>
>E-mail :   scerri<<at>>chem.ucla.edu
>tel:  310 206 7443
>fax:  310 206 2061
>Web Page:    http://www.chem.ucla.edu/dept/Faculty/scerri/index.html
>
>Editor  of  Foundations of Chemistry
>http://www.kluweronline.com/issn/1386-4238
>
>Also see International Society for the Philosophy of Chemistry
>http://www.georgetown.edu/earleyj/ISPC.html

-- 


Dr. Eric Scerri ,
UCLA,
Department of Chemistry & Biochemistry,
607 Charles E. Young Drive East,
Los Angeles,  CA 90095-1569
USA

E-mail :   scerri<<at>>chem.ucla.edu
tel:  310 206 7443
fax:  310 206 2061
Web Page:    http://www.chem.ucla.edu/dept/Faculty/scerri/index.html

Editor  of  Foundations of Chemistry
http://www.kluweronline.com/issn/1386-4238

Also see International Society for the Philosophy of Chemistry
http://www.georgetown.edu/earleyj/ISPC.html
--============_-1116290008==_ma============
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 --></style><title>Fwd: Foundations of Chemistry latest
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<blockquote type="cite" cite><font face="Times" size="+1"
color="#2F1A63"><br>
</font><font face="Verdana" size="-3" color="#005673"><br>
</font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="+2"
color="#005673"><b>Foundations of Chemistry</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">Philosophical, Historical, Educational and
Interdisciplinary Studies of Chemistry</font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">&nbsp;</font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">volume 6, No 3, (2004)</font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br>
<br>
</font><font face="Verdana" size="-3" color="#000000"><b>Editorial
18</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 199-201<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab><i>Eric R. Scerri</i></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br>
</font><font face="Verdana" size="-3" color="#000000"><b>Pierre
Duhem:<i> Mixture and Chemical Combination and Related Essays</i>.
Edited and translated, with an Introduction, by Paul
Needham</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 203-232<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab><i>Robert J. Deltete, Anastasios
Brenner</i></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">&nbsp;<br>
<br>
</font><font face="Verdana" size="-3" color="#000000"><b>Mixture and
Chemical Combination and Related Essays: A Response to Robert Deltete
and Anastasios Brenner</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 233-245<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab><i>Paul Needham</i></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#003399"><u><br></u></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br>
</font><font face="Verdana" size="-3" color="#000000"><b>Fred
Basolo:<i> From Coello to Inorganic Chemistry: A Lifetime of
Reactions</i></b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 247-250<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab><i>George B. Kauffman, Laurie M.
Kauffman</i></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">&nbsp;<br>
<br>
</font><font face="Verdana" size="-3"
color="#000000"><b>Corrigendum</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 251-251<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">&nbsp;</font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">&nbsp;<br>
</font><font face="Verdana" size="-3" color="#000000"><b>Author Index
Volume 6</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 253-253<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br>
</font><font face="Verdana" size="-3" color="#000000"><b>Contents of
Volume 6</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 255-257<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673"><br>
<br>
</font><font face="Verdana" size="-3" color="#000000"><b>Instructions
for Authors</b></font></blockquote>
<blockquote type="cite" cite><font face="Verdana" size="-3"
color="#005673">pp. 259-265</font></blockquote>
<div><br>
<br>
</div>
<blockquote type="cite" cite><font size="-2"
color="#000000">-----------------------------------------<span
></span>-----------------------<br>
<br>
<br>
Dr. Eric Scerri ,<br>
UCLA,<br>
Department of Chemistry &amp; Biochemistry,<br>
607 Charles E. Young Drive East,<br>
Los Angeles,&nbsp; CA 90095-1569<br>
USA<br>
<br>
E-mail :&nbsp;&nbsp; scerri<<at>>chem.ucla.edu<br>
tel:&nbsp; 310 206 7443<br>
fax:&nbsp; 310 206 2061<br>
Web Page:&nbsp;&nbsp;&nbsp;
http://www.chem.ucla.edu/dept/Faculty/sc<span
></span>erri/index.html<br>
<br>
Editor&nbsp; of&nbsp; Foundations of Chemistry</font></blockquote>
<blockquote type="cite" cite><font face="Bookman Old Style"
color="#FF0000"><b>http://www.kluweronline.com/issn/1386-423<span
></span>8</b></font><font size="-2" color="#000000"><br>
<br>
Also see International Society for the Philosophy of Chemistry<br>
http://www.georgetown.edu/earleyj/ISPC.ht<span
></span>ml</font></blockquote>
<div><br></div>

<div><font size="-2" color="#000000">-- <br>
<br>
<br>
Dr. Eric Scerri ,<br>
UCLA,<br>
Department of Chemistry &amp; Biochemistry,<br>
607 Charles E. Young Drive East,<br>
Los Angeles,&nbsp; CA 90095-1569<br>
USA<br>
<br>
E-mail :&nbsp;&nbsp; scerri<<at>>chem.ucla.edu<br>
tel:&nbsp; 310 206 7443<br>
fax:&nbsp; 310 206 2061<br>
Web Page:&nbsp;&nbsp;&nbsp;
http://www.chem.ucla.edu/dept/Faculty/sc<span
></span>erri/index.html<br>
<br>
Editor&nbsp; of&nbsp; Foundations of Chemistry</font></div>
<div><font face="Bookman Old Style"
color="#FF0000"><b>http://www.kluweronline.com/issn/1386-423<span
></span>8</b></font><font size="-2" color="#000000"><br>
<br>
Also see International Society for the Philosophy of Chemistry<br>
http://www.georgetown.edu/earleyj/ISPC.ht<span
></span>ml</font></div>
</body>
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From chemistry-request@ccl.net Tue Sep 21 20:14:45 2004
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Date: Tue, 21 Sep 2004 21:22:45 -0400
From: Kadir Diri <kadir<<at>>visual1.chem.pitt.edu>
Subject: Re: CCL:gaussian03 and fedora core 1 & 2
In-reply-to: <4136E8FA0003CB91<<at>>mail-2.tiscali.it>
To: angel.favia<<at>>tiscali.it
Cc: chemistry<<at>>ccl.net
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Hi! I had compiled older version (G03 Rev B05) on a machine running Red 
Hat 8. The executables worked on a similar machine running Fedora, but I 
didn`t test it thouroughly, just a few small jobs, and it worked fine.
kadir



angel.favia<<at>>tiscali.it wrote:

>Dear all, 
> I wanted to buy Gaussian03 but I read on the official gaussian web site
>that fedora core 1 and 2 are  not supported distros.
>Does anybody of you have tryed to install the software on those linux distributions?
>thanks in advance.
>
>Angelo 
>
>__________________________________________________________________
>Tiscali Adsl 640 Free: fino al 15 novembre i consumi sono GRATIS!
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From chemistry-request@ccl.net Wed Sep 22 13:14:26 2004
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Date: Wed, 22 Sep 2004 20:24:50 +0200
From: "Dr. Peter Burger" <chburger!at!aci.unizh.ch>
To: CHEMISTRY!at!ccl.net
Subject: CCL: G03 & Linda & Linux
Message-ID: <Pine.SGI.4.53.0409222021010.5243426!at!zisgi.unizh.ch>
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Dear CCLers

anyone willing to share the experience
made with G03/Linda/Linux? I am particularly
interested in the parallel speedup for DFT calculations
and also on the dependence of the underlying network
(Gb, Infiniband etc.)

Best regards

Peter

From chemistry-request@ccl.net Wed Sep 22 11:36:27 2004
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From: "Mark Thompson" <mark=at=arguslab.com>
To: "Igor Avilov" <avilovi=at=averell.umh.ac.be>, <CHEMISTRY=at=ccl.net>
Subject: RE: optimization in the excited state (CIS, G03)
Date: Wed, 22 Sep 2004 09:46:33 -0700
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Perhaps you are near a state crossing.
Mark

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request=at=ccl.net]On
Behalf Of Igor Avilov
Sent: Wednesday, September 22, 2004 12:21 AM
To: CHEMISTRY=at=ccl.net
Subject: CCL:optimization in the excited state (CIS, G03)


Dear colleages,

Recently I encountered a problem with geometry optimization in S1 state by
CIS method (realized in G03).

First of all the total energy did not decrease from larger value to the
smaller one, but increased (!), then the optimization process began to
oscillate between two structures.

Could you suggest the explanation (and possible remedy) for this behaviour?

I'm sorry if I ask the question that was already answered.

Thank you in advance,
Igor Avilov.



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