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To: CCL <chemistry!at!ccl.net>
From: Jussi Eloranta <eloranta!at!jyu.fi>
Subject: ELECTRONIC STRUCTURE SIMULATIONS OF NANOSTRUCTURES (ESSN-2004)
Date: Wed, 10 Mar 2004 13:44:24 +0200
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Dear CCL members,

I am relaying the following workshop announcement:

ELECTRONIC STRUCTURE SIMULATIONS OF NANOSTRUCTURES (ESSN-2004)
- TOWARDS AN UNDERSTANDING OF PHYSICAL, CHEMICAL AND BIOLOGICAL 
PROCESSES

University of Jyvdskyld, Finland

June 18-21, 2004

The scope of this workshop is to explore the current status of the 
research
in the broad area of electronic structure simulations of nanoclusters,
nanoparticles and nanostructures in various fields of physics, 
chemistry and
biology. A number of experimental talks are added in the program to 
promote
exchange of ideas and interdisciplinary collaborative efforts between
simulations and experiments. The program will consist of invited 
lectures,
short "hot topic" presentations, poster sessions, and tutorial sessions 
on
modern electronic structure theory, which are included for the benefit 
of
the attending students and young researchers.

Speakers include: W. Andreoni, T. Bernhardt, J. Eloranta, T. 
Frauenheim, G.
Galli, R. Gebauer, B. Hammer, U. Heiz, O. Ikkala, R. Jones, U. Landman, 
M.
Moseler, A. Nakajima, G. Pacchioni, M. Parrinello, K. Reuter, A. Rubio, 
G.
Scoles, A. Selloni, M. Di Ventra, R. Wolkow, L. Wvste

Organizing committee: H. Hdkkinen, U. Heiz, M. Manninen, G. Pacchioni, 
A.
Selloni

Deadlines: Registration, accommodation and abstracts by March 31, 2004

http://www.phys.jyu.fi/essn04

essn2004!at!phys.jyu.fi





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Subject: Foundations of Chemistry/ New top 5 articles
Cc: PHILCHEM<<at>>LISTSERV.SC.EDU,
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Foundations of Chemistry
Philosophical, Historical, Educational and Interdisciplinary Studies 
of Chemistry

http://www.kluweronline.com/issn/1386-4238

Current top 5 viewed articles.



1.	The Atom in the Chemistry Curriculum: Fundamental Concept, Teaching
	Model or Epistemological Obstacle?

2.	Philosophy of chemistry in university chemical education: The case of
	models and modelling

3.	Carl Djerassi: An Immaculate Misconception: Sex in an Age of Mechanical
	Reproduction

4.	A Systems Theory for Chemistry

5.	The Role of Mathematics in the Experimental/Theoretical/Computational
	Trichotomy of Chemistry

--============_-1133214332==_ma============
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<html><head><style type="text/css"><!--
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 --></style><title>Foundations of Chemistry/ New top 5
articles</title></head><body>
<div><font face="Verdana" size="+1" color="#005673"><br></font></div>
<div><font face="Verdana" size="+1" color="#005673"><br></font></div>
<div><font face="Verdana" size="+4" color="#005673"><b>Foundations of
Chemistry</b></font></div>
<div><font face="Verdana" size="+2" color="#005673">Philosophical,
Historical, Educational and Interdisciplinary Studies of
Chemistry</font></div>
<div><font face="Verdana" size="+1" color="#005673"><br></font></div>
<div><font face="Verdana" size="+1"
color="#005673">http://www.kluweronline.com/issn/1386-423<span
></span>8</font></div>
<div><font face="Verdana" size="+1"
color="#005673">&nbsp;</font></div>
<div><font face="Verdana" size="+1" color="#005673">Current top 5
viewed articles.</font></div>
<div><font face="Verdana" size="+1" color="#005673"><br></font></div>
<div><font face="Verdana" size="+1" color="#005673"><br>
<br>
</font></div>
<div><font face="Verdana" size="+1"
color="#005673">1.<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font><font face="Verdana" size="+1" color="#003399">The
Atom in the Chemistry Curriculum: Fundamental Concept,
Teaching</font></div>
<div><font face="Verdana" size="+1"
color="#003399"><x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab>Model or Epistemological Obstacle?</font></div>
<div><font face="Verdana" size="+1" color="#003399"><br>
</font><font face="Verdana" size="+1"
color="#005673">2.<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font><font face="Verdana" size="+1"
color="#003399">Philosophy of chemistry in university chemical
education: The case of</font></div>
<div><font face="Verdana" size="+1"
color="#003399"><x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab>models and modelling</font></div>
<div><font face="Verdana" size="+1" color="#003399"><br>
</font><font face="Verdana" size="+1"
color="#005673">3.<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font><font face="Verdana" size="+1" color="#003399">Carl
Djerassi:<i> An Immaculate Misconception: Sex in an Age of
Mechanical</i></font></div>
<div><font face="Verdana" size="+1"
color="#003399"><i><x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab>Reproduction</i></font></div>
<div><font face="Verdana" size="+1" color="#003399"><i><br>
</i></font><font face="Verdana" size="+1"
color="#005673">4.<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font><font face="Verdana" size="+1" color="#003399">A
Systems Theory for Chemistry</font></div>
<div><font face="Verdana" size="+1" color="#003399"><br>
</font><font face="Verdana" size="+1"
color="#005673">5.<x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab></font><font face="Verdana" size="+1" color="#003399">The
Role of Mathematics in the
Experimental/Theoretical/Computational</font></div>
<div><font face="Verdana" size="+1"
color="#003399"><x-tab>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
</x-tab>Trichotomy of Chemistry</font></div>
<div><font face="Verdana" size="+1"
color="#005673"><u><br></u></font></div>
</body>
</html>
--============_-1133214332==_ma============--


From chemistry-request@ccl.net Tue Mar  9 15:12:51 2004
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Date: Tue, 09 Mar 2004 15:14:23 -0500
From: WEIJUN ZHENG <zhengwj=at=jhu.edu>
Subject: =?gb2312?B?u9i4tA==?=:CCL:vibrational structure in the photoelectron
 spectrum
To: "6!Q8@W" <dxl=at=mail.ustc.edu.cn>
Cc: CCL <chemistry=at=ccl.net>
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Dear Mr. Ding,

Usually this depends on your experimental condition. 
In principle, if you used helium gas expansion to cool your anions 
and did it in the right way, the anions should be at ground state.
Therefore, the vibrational structures on the PES should correspond 
to the neutral.

People can observe some vibrational structures of the anions when 
the source condition is not cold enough. This is so called hot 
band, which shows up at the low electron binding energy side of the 
spectrum. Usually, people need some skill in tuning the source 
condition to get rid of the hot band. 

The best way to find out whether the vibrational structures are from the 
anions or the neutral or both is to look at the change of the spectrum 
at difference source conditions. 

Best Wishes,

Weijun

***************************************************
Weijun Zheng
Department of Chemistry
Johns Hopkins University
3400 N. Charles Street
Baltimore, MD 21218
Homepage: http://jhunix.hcf.jhu.edu/~wz13
*****************************************************

----- T-SJ<~ -----
4S: "6!Q8@W" <dxl=at=mail.ustc.edu.cn>
HUFZ: PGFZ6~, H}TB 9HU, 2004 IONg0:15
VwLb: CCL:vibrational structure in the photoelectron spectrum

> Dear CCL#:
> 
> !!!!We can get the vibrational structure in the photoelectron 
> spectrum (PES) of an anion molecule .
> I want to know which the vibration is corresponding to, the 
> vibration of the anionic or of the 
> neutral molecule, or maybe both of them?
> 
>    Thank you for your help!!!!!!!!!!!!!!!!!
>                         	
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-03-09
> ______________________________________________
> Ding Xunlei, Ph.D. Candidate
> Open Laboratory of Bond Selective Chemistry
> University of Science & Technology of China
> Hefei, Anhui 230026, P.R.China
> Tel.: 0086-551-3603418
> Fax.: 0086-551-3602969
> E-mail: dxl=at=mail.ustc.edu.cn
> Http://www.bsc.ustc.edu.cn/~dxl
> 
> 
> 
> 
> 
> 
> -= This is automatically added to each message by the mailing 
> script =-
> 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 
> 
> If your mail is bouncing from CCL.NET domain send it to the 
> maintainer:Jan Labanowski,  jlabanow=at=nd.edu (read about it on CCL 
> Home Page)
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-
> +-+-+
> 
> 
> 
> 
> 
> 




From chemistry-request@ccl.net Tue Mar  9 20:18:00 2004
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Date: Wed, 10 Mar 2004 9:14:28 +0800
From: "6!Q8@W" <dxl=at=mail.ustc.edu.cn>
Reply-To: dxl=at=mail.ustc.edu.cn
To: WEIJUN ZHENG <zhengwj=at=jhu.edu>, CCL <chemistry=at=ccl.net>,
   "Fan.Huajun=at=epamail.epa.gov" <Fan.Huajun=at=epamail.epa.gov>
Subject: Re:CCL:vibrational structure in the photoelectronspectrum
Organization: VP9z?F4sQ!<|;/Q'J5QiJR
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Dear CCLs#:

    Thank you for your help!!!!!!!!!!!!!!!!!

The vibrational temperature of the clusters is estimated to
be about room temperature. A UV laser pulse (hv=4.66 eV) is
used in the experiment.

When the geometry of the neutral molecule are much different 
> from the anionic molecule, on the assumption that vertical detachment happens,
the vibration of the neutral molecule at its equilibrium geometry, I think, 
will be much different from the experiment data.
According  to our calculation data,  the vibration frequency on PES is between
that of the neutral and anionic molecules.

 				
!!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei
!!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-03-10
______________________________________________
Ding Xunlei, Ph.D. Candidate
Open Laboratory of Bond Selective Chemistry
University of Science & Technology of China
Hefei, Anhui 230026, P.R.China
Tel.: 0086-551-3603418
Fax.: 0086-551-3602969
E-mail: dxl=at=mail.ustc.edu.cn
Http://www.bsc.ustc.edu.cn/~dxl
======= 2004-03-09 15:14:00 You have written: =======

>Dear Mr. Ding,
>
>Usually this depends on your experimental condition. 
>In principle, if you used helium gas expansion to cool your anions 
>and did it in the right way, the anions should be at ground state.
>Therefore, the vibrational structures on the PES should correspond 
>to the neutral.
>
>People can observe some vibrational structures of the anions when 
>the source condition is not cold enough. This is so called hot 
>band, which shows up at the low electron binding energy side of the 
>spectrum. Usually, people need some skill in tuning the source 
>condition to get rid of the hot band. 
>
>The best way to find out whether the vibrational structures are from the 
>anions or the neutral or both is to look at the change of the spectrum 
>at difference source conditions. 
>
>Best Wishes,
>
>Weijun
>
>***************************************************
>Weijun Zheng
>Department of Chemistry
>Johns Hopkins University
>3400 N. Charles Street
>Baltimore, MD 21218
>Homepage: http://jhunix.hcf.jhu.edu/~wz13
>*****************************************************
>
>----- T-SJ<~ -----
>4S: "6!Q8@W" <dxl=at=mail.ustc.edu.cn>
>HUFZ: PGFZ6~, H}TB 9HU, 2004 IONg0:15
>VwLb: CCL:vibrational structure in the photoelectron spectrum
>
>> Dear CCL#:
>> 
>> !!!!We can get the vibrational structure in the photoelectron 
>> spectrum (PES) of an anion molecule .
>> I want to know which the vibration is corresponding to, the 
>> vibration of the anionic or of the 
>> neutral molecule, or maybe both of them?
>> 
>>    Thank you for your help!!!!!!!!!!!!!!!!!
>>                         	
>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!Ding Xunlei
>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!2004-03-09
>> ______________________________________________
>> Ding Xunlei, Ph.D. Candidate
>> Open Laboratory of Bond Selective Chemistry
>> University of Science & Technology of China
>> Hefei, Anhui 230026, P.R.China
>> Tel.: 0086-551-3603418
>> Fax.: 0086-551-3602969
>> E-mail: dxl=at=mail.ustc.edu.cn
>> Http://www.bsc.ustc.edu.cn/~dxl
>> 
>> 
>> 
>> 
>> 
>> 
>> -= This is automatically added to each message by the mailing 
>> script =-
>> 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 
>> 
>> If your mail is bouncing from CCL.NET domain send it to the 
>> maintainer:Jan Labanowski,  jlabanow=at=nd.edu (read about it on CCL 
>> Home Page)
>> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-
>> +-+-+
>> 
>> 
>> 
>> 
>> 
>> 
>
>
>.

= = = = = = = = = = = = = = = = = = = =






From chemistry-request@ccl.net Tue Mar  9 17:03:39 2004
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Message-ID: <00a101c40622$a555b9d0$106d8e88@darth>
From: "Kadir Diri" <kadir-.at.-visual1.chem.pitt.edu>
To: "Alexander Zeller" <zeller-.at.-intranet.anorg.chemie.tu-muenchen.de>,
   <chemistry-.at.-ccl.net>
References: <1126.129.187.245.59.1078853033.squirrel-.at.-intranet.anorg.chemie.tu-muenchen.de>
Subject: Re: CCL:Error in GAUSSIAN Freq Calculation
Date: Tue, 9 Mar 2004 17:05:34 -0500
MIME-Version: 1.0
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	charset="iso-8859-1"
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Hi! You may have simply exceeded the space allocated for the scratch files.
Check the size of your rwf files and your scratch disk.
kadir

----- Original Message ----- 
From: "Alexander Zeller" <zeller-.at.-intranet.anorg.chemie.tu-muenchen.de>
To: <chemistry-.at.-ccl.net>
Sent: Tuesday, March 09, 2004 12:23 PM
Subject: CCL:Error in GAUSSIAN Freq Calculation


> Dear CCLers,
>
> I have a problem running a frequency calculation for a
> large molecule (130 atoms,B3LYP/6-31g* + pseudopotential
> for the metal center) with GAUSSIAN98 A.11 on a 64-bit
> Itanium2-system (4 processors).
>
> It stops with the following error:
>
>  405 vectors were produced by pass  0.
>  AX will form 405 AO Fock derivatives at one time.
>  404 vectors were produced by pass  1.
>  402 vectors were produced by pass  2.
> Erroneous read. Read -1 instead of 2147929056.
> fd = 3
> readwa-readm
>
> The problem seems to be the rwf-File, the calculation
> stops when GAUSSIAN attempts to access the
> rwf-File. As far as I know, there should be no limit
> for the size of the rwf-file on a 64-bit system.
> Also splitting the rwf-File in several files did not help.
>
> Does anyone have an idea what's the problem ? Are there
> any limits for pseudopotential calculations ?
>
> Thanks in advance
>
> Alexander Zeller (alexander.zeller-.at.-ch.tum.de)
> Department of Inorganic Chemistry
> Technical University Munich, Germany
>
>
>
>
> -= This is automatically added to each message by the mailing script =-
> 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
>
> If your mail is bouncing from CCL.NET domain send it to the maintainer:
> Jan Labanowski,  jlabanow-.at.-nd.edu (read about it on CCL Home Page)
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
>
>
>
>
>




From chemistry-request@ccl.net Tue Mar  9 15:03:28 2004
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Date: Tue, 9 Mar 2004 12:05:21 -0800
To: chemistry-.at.-ccl.net
From: Cheri Brooks <cbrooks-.at.-ucsd.edu>
Subject: Summer Research Workshop
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Theory and Computation in Molecular Biological Physics
August 9-20, 2004 - La Jolla, CA
http://ctbp.ucsd.edu/workshopinfo_2004.html

This workshop will provide an introduction to the principles and 
practice of simulation methods in the
broad area of molecular biophysics.  The two-week format will consist 
of lectures in the mornings, and
hands-on computational work in the afternoons.  The lectures will 
cover six main areas: the nature of
biological structures; development and use of molecular force fields; 
simulation methods; statistical
thermodynamics; electrostatics; and energy landscapes in protein 
folding and structure prediction.

The workshop will be hosted by The Center for Theoretical Biological 
Physics (CTBP), an
NSF-sponsored Center, based on the campus of the University of 
California, San Diego as a
partnership between UCSD, The Scripps Research Institute, The Salk 
Institute for Biological Studies
and the San Diego Supercomputer Center in collaboration with the NIH 
Research Resource for
Multiscale Modeling Tools in Structural Biology (MMTSB).

The application deadline is April 1, 2004.  Thirty-five applicants 
will be invited to participate no later than May 1, 2004.  The CTBP 
will provide meals and accommodations for participants in UCSD 
dormitories.  In addition, the CTBP  has funds are available to 
defray participants' airfare expenses.  For more details or to 
complete an application, please visit 
http://ctbp.ucsd.edu/workshopinfo_2004.html

-- 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Cheri Brooks, Administrative Director
Center for Theoretical Biological Physics (CTBP)
                   and
La Jolla Interfaces in Science (LJIS)
      Interdisciplinary Fellowship Program

Mailing address:   9500 Gilman Drive MC 0374 - La Jolla, CA  92093-0374
Physical address:  6234 Urey Hall                      
Phone:  858-822-1296
Fax:  858-534-7697

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<!doctype html public "-//W3C//DTD W3 HTML//EN">
<html><head><style type="text/css"><!--
blockquote, dl, ul, ol, li { padding-top: 0 ; padding-bottom: 0 }
 --></style><title>Summer Research Workshop</title></head><body>
<div><font color="#333333"><b>Theory and Computation in Molecular
Biological Physics</b></font></div>
<div><font color="#333333"><b>August 9-20, 2004 - La Jolla,
CA</b></font></div>
<div><font
color="#000000">http://ctbp.ucsd.edu/workshopinfo_2004.html</font></div
>
<div><font face="Times New Roman" size="+1"
color="#000000"><br></font></div>
<div>This workshop will provide an introduction to the principles and
practice of simulation methods in the</div>
<div>broad area of molecular biophysics.&nbsp; The two-week format
will consist of lectures in the mornings, and</div>
<div>hands-on computational work in the afternoons.&nbsp; The lectures
will cover six main areas: the nature of</div>
<div>biological structures; development and use of molecular force
fields; simulation methods; statistical</div>
<div>thermodynamics; electrostatics; and energy landscapes in protein
folding and structure prediction.</div>
<div><br></div>
<div>The workshop will be hosted by The Center for Theoretical
Biological Physics (CTBP), an</div>
<div>NSF-sponsored Center, based on the campus of the University of
California, San Diego as a</div>
<div>partnership between UCSD, The Scripps Research Institute, The
Salk Institute for Biological Studies</div>
<div>and the San Diego Supercomputer Center in collaboration with the
NIH Research Resource for</div>
<div>Multiscale Modeling Tools in Structural Biology
(<u>MMTSB</u>)<font face="Times New Roman" size="+1">.</font></div>
<div><font face="Times New Roman" size="+1"><br></font></div>
<div>The application deadline is April 1, 2004.&nbsp; Thirty-five
applicants will be invited to participate no later than May 1, 2004.&nbsp;
The CTBP will provide meals and accommodations for participants in
UCSD dormitories.&nbsp; In addition, the CTBP&nbsp; has funds are
available to defray participants' airfare expenses.&nbsp; For more
details or to complete an application, please visit<font
color="#000000">
http://ctbp.ucsd.edu/workshopinfo_2004.html</font></div>
<div><br></div>
<x-sigsep><pre>-- 
</pre></x-sigsep>
<div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br
>
Cheri Brooks, Administrative Director<br>
Center for Theoretical Biological Physics (CTBP)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span
></span>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; and<br>
La Jolla Interfaces in Science (LJIS)<br>
&nbsp;&nbsp;&nbsp;&nbsp; Interdisciplinary Fellowship Program<br>
<br>
Mailing address:&nbsp;&nbsp; 9500 Gilman Drive MC 0374 - La Jolla, CA&nbsp;
92093-0374<br>
Physical address:&nbsp; 6234 Urey
Hall&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<span
></span
>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<br
>
Phone:&nbsp; 858-822-1296<br>
Fax:&nbsp; 858-534-7697<br>
</div>
</body>
</html>
--============_-1133259775==_ma============--


From chemistry-request@ccl.net Wed Mar 10 12:38:36 2004
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Date: Wed, 10 Mar 2004 18:12:28 +0530 (IST)
From: "quanta{at}chem.unipune.ernet.in" <quanta{at}chem.unipune.ernet.in>
To: CCL <chemistry{at}ccl.net>
Subject: Exact Reference please...
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Hi:
I just came across an interesting quote, please let me know the exact 
reference of this:

"Since the molecular structure of water is the essence of all life, the 
man who can control that structure in cellular systems will change the 
world." Dr. Albert Szent-Gyorgy, Nobel prize winner.

Thanks in advance.
ANANT






From chemistry-request@ccl.net Wed Mar 10 14:02:32 2004
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Date: Wed, 10 Mar 2004 20:04:09 +0100
To: chemistry/at/ccl.net
From: Sten Nilsson Lill <stenil/at/chem.gu.se>
Subject: Question on Gaussian warning. T is big!
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Dear colleagues,

I have found the following warning  message using G03W.

Cycle   1  Pass 1  IDiag  1:
  Petite list used in FoFDir.
  MinBra= 0 MaxBra= 2 Meth= 1.
  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
  Warning! T( 742, 431)=0.93173857D+02 is big!
           T( 742, 742)=0.13347919D+03 T( 431, 431)=0.10039722D+02
  E= -520.223236312945
  DIIS: error= 9.34D-05 at cycle   1 NSaved=   1.
  NSaved= 1 IEnMin= 1 EnMin= -520.223236312945     IErMin= 1 ErrMin= 9.34D-05
  ErrMax= 9.34D-05 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 5.19D-06
  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
  Coeff-Com:  0.100D+01
  Coeff:      0.100D+01
  Gap=     0.198 Goal=   None    Shift=    0.000
  RMSDP=7.18D-05 MaxDP=4.74D-03              OVMax= 9.19D-04


The SCF is actually converging quite nicely but the first cycle takes 
enormous amount of time, probably due to this warning that I do not understand.
Is there anyone who knows something on this?

This is the route card:
#P OPT=(GDIIS,TS,NOEIGENTEST,NOFREEZE) B3LYP/6-31+G(D)
SCRF=(IEFPCM,SOLVENT=ACETONITRILE,READ) SCF=(NOVARACC)
GUESS=READ GEOM=CHECK
  INT(GRID=ULTRAFINE)

Thankful for your time and help!

Regards,

Dr. Sten Nilsson Lill
Dep. of Chemistry, Gvteborg University, Sweden




From chemistry-request@ccl.net Wed Mar 10 11:14:27 2004
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From: "William Wei" <william/at/phm.utoronto.ca>
To: "CCLers" <CHEMISTRY/at/ccl.net>
Subject: FW:  PES scan -- Charge issue
Date: Wed, 10 Mar 2004 11:19:18 -0500
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I tried several time to send my email. Hope it works this time.

-----Original Message-----
From: William Wei [mailto:william.wei/at/utoronto.ca]
Sent: Wednesday, March 10, 2004 10:52 AM
To: CCLers
Subject: FW: PES scan -- Charge issue




Hi all,

I am doing PES scanning on one bond.  After the bond distance is far enough
(say 10 A), the two separate groups should have unit charge.  But my result
showed one group have +0.3 charge, the other group have -0.3.  Does anyone
have an explanation for this, or reference for this? Thank you very much.

With my best regards,
William

-------------------------
William Wei
Molecular Design and Information Technology (MDIT) center
Faculty of Pharmacy, University of Toronto
19 Russell Street, Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william.wei/at/utoronto.ca
       william/at/phm.utoronto.ca




Return-Path: <william.wei@utoronto.ca>
From: "William Wei" <william.wei:at:utoronto.ca>
To: "CCLers" <CHEMISTRY:at:ccl.net>
Subject: FW:  PES scan -- Charge issue
Date: Wed, 10 Mar 2004 10:51:39 -0500
Message-ID: <MDEIKEJBFAGCDMAAIPIBGEPKCHAA.william.wei:at:utoronto.ca>

Hi all,

I am doing PES scanning on one bond.  After the bond distance is far enough
(say 10 A), the two separate groups should have unit charge.  But my result
showed one group have +0.3 charge, the other group have -0.3.  Does anyone
have an explanation for this, or reference for this? Thank you very much.

With my best regards,
William

-------------------------
William Wei
Molecular Design and Information Technology (MDIT) center
Faculty of Pharmacy, University of Toronto
19 Russell Street, Toronto, ON. M5S 2S2
Tel: 1-416-946-8469
Fax: 1-416-978-8511
Email: william.wei:at:utoronto.ca
       william:at:phm.utoronto.ca