From owner-chemistry@ccl.net Mon Apr 17 02:11:00 2006
From: "abc hxhgxy2:_:163.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: Cube file
Message-Id: <-31529-060416054031-24977-tIpruZfN/d9AYvIOb9Skmg .. server.ccl.net>
X-Original-From: "abc" <hxhgxy2#%#163.com>
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Date: Sun, 16 Apr 2006 16:50:54 +0800
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Sent to CCL by: "abc" [hxhgxy2|*|163.com]

  I created the input file at Linux OS, but the problem still occur. so it is not the dos2unix problem. The problem mybe connection with compiler. and in my OS, the pgf77 and pgf90 have been installed.  
  


======= 2006-04-15 23:38:15 In your letter£º=======

>
>Sent to CCL by: "Dr. N. SUKUMAR" [nagams-$-rpi.edu]
>
>==============Original message text===============
>On Thu, 13 Apr 2006 10:14:50 EDT "Ricky Shen hxhgxy2:_:163.com" wrote:
>
>Sent to CCL by: "Ricky  Shen" [hxhgxy2++163.com]
>Hi,
>
>Only Computing the Laplacian of the density, The error will be appear.
>the cube file can't be archived. 
>My input file:
>
>%rwf=csc,-1
>%nosave
>%chk=csc
>%mem=750mb
>P b3lyp/6-31g* geom=check guess=read Cube=(laplacian,Fine)
>
>No title specified
>
>   0   1
>
>csc.cube  
>
>And the error:
>
>PGFIO-F-217/formatted read/unit=5/attempt to read past end of file.
>File name = /home/swain/sc/Gau-3661.inp    formatted, sequential access   
>record = 12
>In source file dencub.f, at line number 366
>
>At Linux OS, both G98 and G03 have error, but it not appear at Windows OS.
>
>
>
>===========End of original message text===========
>
>Could be a dos2unix problem. Do you have an end-of-line character (or a
>blank line) after the laat line?
>
>Dr. N. Sukumar
>Center for Biotechnology and Interdisciplinary Studies
>Rensselaer Polytechnic Institute>
>
>
>

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


abc

Department of Chmistry
Southwest-China University

E-mail:hxhgxy2[-]163.com
Tel: 023-72098129
2006-04-16


From owner-chemistry@ccl.net Mon Apr 17 07:13:00 2006
From: "Curt M. Breneman brenec * rpi.edu" <owner-chemistry-.-server.ccl.net>
To: CCL
Subject: CCL: April 25th, 2006 - OASys deadline for "Emerging Technologies in Computational Chemistry" Award Symposium - ACS San Francisco
Message-Id: <-31530-060417015406-9324-s0jrMEsDJcN5WUWzoWsWzQ-.-server.ccl.net>
X-Original-From: "Curt M. Breneman" <brenec]![rpi.edu>
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Sent to CCL by: "Curt M. Breneman" [brenec- -rpi.edu]
2006 Symposium on Emerging Technologies in Computational Chemistry

$1,000 prize to be awarded at the ACS national meeting, San Francisco, CA.

The Computers in Chemistry Division (COMP) of the ACS will hold the seventh
annual Symposium on Emerging Technologies in Computational Chemistry at the
American Chemical Society National Meeting, San Francisco, CA, September
10-14, 2006.  The objective of the symposium is to stimulate, reward, and
publicize methodological advances in computational chemistry.

The talks will be evaluated by a Panel of Experts on the quality of the
presentation, and the impact that the research will have on the future of
computational chemistry and allied sciences. The symposium is ideal for
presenting your latest and best research on new techniques, applications and
software development.
Schrodinger, Inc., sponsors a $1,000 prize for the best talk at the
symposium.
All are invited to participate. To participate, it is necessary to submit a
regular short ACS abstract via http://oasys.acs.org/ . It is also necessary
to also email a long (~1000-word) abstract to the organizer. The talks must
be original and not be repeats of talks at other ACS symposia. The long
abstracts will be evaluated, and those individuals selected for an oral
presentation at the symposium will be notified. Applications for the
Emerging Technologies Symposium that cannot be accepted will be rescheduled
in one of the other COMP sessions at the meeting.

Inquiries should sent to:
Prof. Curt M. Breneman
Director, RECCR Center for Cheminformatics
Department of Chemistry
Rensselaer Polytechnic Institute
Troy, NY 12180
E-mail: brenec..rpi.edu


From owner-chemistry@ccl.net Mon Apr 17 09:18:01 2006
From: "Eduard Matito ematito_-_gmail.com" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: AIM charges - HF or DFT?
Message-Id: <-31531-060417082333-32057-LZYz/IFsS+shWG2ClZPKIg[#]server.ccl.net>
X-Original-From: Eduard Matito <ematito * gmail.com>
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Sent to CCL by: Eduard Matito [ematito===gmail.com]
Dear David,

> First of all, is a HF or a DFT wave function better?  What about the 
> hybrid=
> B3LYP?=20=20
>  
>
B3LYP geometries are far better than HF ones, but HF is actually the 
best monodeterminantal wavefunction
by definition, so I would rather consider using HF wavefunction. In 
addition to QTAIM charges a useful tool
for the analysis of the electron distributions are the so-called 
localization/delocalization indexes (LI and DI).
See for instance the following papers:
X. Fradera, M. A. Austen, and R. F. W. Bader, J. Phys. Chem. A, 1999, 
103, 304.
J. Poater, M. Sola, M. Duran, and X. Fradera, Theo. Chem. Acc., 2002, 
107, 362.

> Second, is a large basis set still considered to be important?  What 
> about =
> diffuse functions?=20=20
>  
>
Most of these 3-D molecular space decomposition schemes (as QTAIM or 
fuzzy-atom) are less sensible to
basis set dependence than the Hilbert-space counterparts. Unlike Hibert 
space analysis, which needs of atom
centered functions, 3D schemes do not have problems to use diffuse or 
bond functions.

> Third, I am considering purchasing AIM2000.  Are AIM2000 users 
> satisfied?  =
> Does it have limitations I should be aware of?  Is there competing 
> software=
> I should consider?  For non-computational-chemistry reasons, I have 
> only W=
> indows XP operating system.
>  
>
The group of Bader gives the PROAIM program for free. It contains all 
applications needed for the calculation
of QTAIM properties. The good points of AIM2000 are its nice graphical 
interface and that the calculation
of LI and DI are done automatically (however you can easily write a 
50lines code to calculate DIs and LIs
> from *.int files generated with PROAIM for a monodeterminantal 
wavefunction).

Hope it helps,

Eduard Matito
Institute of Computational Chemistry
University of Girona (Spain)
e-mail: eduard(at)iqc.udg.es
http://iqc.udg.es/~eduard


From owner-chemistry@ccl.net Mon Apr 17 10:59:00 2006
From: "sridhar vaddadi sv0037],[unt.edu" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL: question on oniom
Message-Id: <-31532-060416143432-25931-4s151BQXxUrvrjgJG9iAzw||server.ccl.net>
X-Original-From: "sridhar  vaddadi" <sv0037-#-unt.edu>
Date: Sun, 16 Apr 2006 14:34:32 -0400


Sent to CCL by: "sridhar  vaddadi" [sv0037]~[unt.edu]

Hello all,
I have a quick question about using of opt=nomicro option during an oniom calculation.  what does exactly microiterations do and what will happen when opt=nomicro is used.  does this effect the accuracy of the result. please respond at your earliest convenience.
regards
sridhar vaddadi


From owner-chemistry@ccl.net Mon Apr 17 12:40:00 2006
From: "Debasis Sengupta dxs(~)cfdrc.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: G03W Multiprocessor
Message-Id: <-31533-060417121437-8190-dDy4Gy3Qu10Luiyeg/q9Ng-,-server.ccl.net>
X-Original-From: Debasis Sengupta <dxs*cfdrc.com>
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Date: Mon, 17 Apr 2006 11:16:31 -0500
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Sent to CCL by: Debasis Sengupta [dxs _ cfdrc.com]
I see in the gaussian webpage that G03W (for windows) is available for 
multiprocessor machines.It seems it will use both processors for a 
single job in a dual code machine. I have the following enquiry:

1. Does any body have any experience with this?
2. Can you run more than one job simultaneously? (G98W does not allow)
3. I also see pricing for "Site license including cluster & distributed 
network parallel execution (includes Linda)" for window system. Does 
anybody have any experience with this? I am debating on whether to buy 
Site license including cluster & distributed network parallel execution 
for windows or  Linux? For windows, will I be able to submit more than 
one job simultaneously in the parallel distrubuted network? Is it a must 
to use G03W GUI for job sumission? In that case what is the way to 
submit jobs remotely? What level of difficulty in maintaining Linux vs. 
Windows with distributed parallel network?

Any information you would like to share will be really helpful.
Thanks
Debasis


From owner-chemistry@ccl.net Mon Apr 17 13:39:01 2006
From: "Jim Kress ccl_nospam###kressworks.com" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: ask for help
Message-Id: <-31534-060417130739-29299-HXerKBiV3iM/d7r9fmxGPg-#-server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam\a/kressworks.com>
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Sent to CCL by: "Jim Kress" [ccl_nospam()kressworks.com]
Try AOMix

http://www.sg-chem.net/aomix/


Jim 

> -----Original Message-----
> From: lanjh03[A]sohu.com [mailto:owner-chemistry**ccl.net] 
> Sent: Sunday, April 16, 2006 11:09 AM
> To: Kress, Jim 
> Subject: CCL: ask for help
> 
> Sent to CCL by: [lanjh03:_:sohu.com]
> 
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> Dear Friends,<p> <p>  I am confronted with an important 
> problem now! Presently I am studying the adsorption of small 
> molecules on noble metal surface represented with big 
> clusters. But I don't know how to determine the charge 
> quantity taken by each atom of the noble-metal clusters. 
> Please give me some help! I have been confused by this 
> problem for a long time!!<p>  Thanks <p><p>  Best wishes to you!
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From owner-chemistry@ccl.net Mon Apr 17 20:10:00 2006
From: "jz7:+:duke.edu" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: Questions about using program SOMFA
Message-Id: <-31535-060417181542-26695-l/GvznfEo2jKzjpeqd4OjQ..server.ccl.net>
X-Original-From: jz7*duke.edu
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Date: Mon, 17 Apr 2006 18:15:09 -0400 (EDT)
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Sent to CCL by: jz7]*[duke.edu
Dear all,

Does anyone have experience with using SOMFA? I am trying to run the
steriod example downloaded with the program. However I got some mysterious
problems.

When I have set up the project and try to use the project by following the
manual. I cannot proceed step 7 in the "Using a SOMFA project" part.

(I selected the training set for the new model and ShapeMolecularField
Class, entered grid information, and selected training property. But when
I entered the grid file name and press "OK", the program does not respond)

There is no grid file written, and no error message. It seems that the
program doesn't run any calculation.

I use WindowsXP, and I have tried to replace MoleculeInterface.dll with
MoleculeInterface_95.dll. But the program still won't work. I have tried
several times, and I believe I followed the manual exactly.

Have anyone reported such bug before? How should I fix it?

Really appreciate your kind help!


From owner-chemistry@ccl.net Mon Apr 17 22:03:00 2006
From: "Yi ming Cheng honestcym.:.hotmail.com" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Natural transition orbitals (NTOs ) analysis?
Message-Id: <-31536-060417212443-28242-9u4y63jukxpa1sb35jZX1g * server.ccl.net>
X-Original-From: "Yi ming  Cheng" <honestcym|a|hotmail.com>
Date: Mon, 17 Apr 2006 21:24:39 -0400


Sent to CCL by: "Yi ming  Cheng" [honestcym::hotmail.com]
Due to a need of more compact description of the excitation from TDDFT result I wonder how can I do the NTOs analysis just like the reference listed below? Thank you in advance and any suggestion would be very appreciated.
 J. Phys. Chem. A 2005, 109, 3128.