From owner-chemistry@ccl.net Tue Feb 20 01:11:00 2007
From: "laxmikanth rao lkjoshiji=-=yahoo.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Copy
Message-Id: <-33653-070219015544-13404-+ybpW+XdPKBbkNKIEMN4BA .. server.ccl.net>
X-Original-From: laxmikanth rao <lkjoshiji() yahoo.com>
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Date: Sun, 18 Feb 2007 21:55:23 -0800 (PST)
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Sent to CCL by: laxmikanth rao [lkjoshiji,,yahoo.com]

Dear Taye

First read the optd geom in Gaussview and the go to
file menu ---->choose save image---->select the
enelarge width and height---->save in bmp file which
you can open in paint software. From paint software
select the geom and paste in the word doc.

hope this will help you 

bye

joshi 
--- "Taye Beyene Demisse sene3095^^yahoo.com"
<owner-chemistry.:.ccl.net> wrote:

> 
> Sent to CCL by: "Taye Beyene Demisse" [sene3095-
> -yahoo.com]
> 
> Dear subscribers peace first.
> I tried to copy an optimizd structure from gausview
> to word.
> How can I copy and paste the optimized structure
> from gaussview to word.
> Thank you.
> Taye
> 
> 
> 
> -= This is automatically added to each message by
> the mailing script =-
> To recover the email address of the author of the
> message, please change
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> 


Dr J.Laxmikanth Rao
Inorganic Chemistry Division
Indian Institute of Chemical Technology (IICT)
Hyderabad -500 007
AndhraPradesh, INDIA
Tel. +91-40-27160123ext 2531 (OFF); +91-40-24048226(RES)
Fax. +91-40-27160921


 
____________________________________________________________________________________
Now that's room service!  Choose from over 150,000 hotels
in 45,000 destinations on Yahoo! Travel to find your fit.
http://farechase.yahoo.com/promo-generic-14795097


From owner-chemistry@ccl.net Tue Feb 20 03:33:01 2007
From: "Xunlei Ding dingxunlei|a|gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
Message-Id: <-33654-070220032007-3707-wb/Y+s1xcjuSendBtrluLg^server.ccl.net>
X-Original-From: Xunlei Ding <dingxunlei*|*gmail.com>
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Sent to CCL by: Xunlei Ding [dingxunlei:gmail.com]
Dear David,

Thank you very much for your clear explain and suggestions.

If this work is done with mp2(fc)/6-311++G**, the error is the same:
" Largest valence mixing into a core orbital is  9.94D-01
Excessive mixing of frozen core and valence orbitals."

And it finishes successfully with mp2=full, but the energy
is very strange, and also the mulliken charge:

  Mulliken atomic charges:
               1
      1  H   -1.463786
      2  F   -0.398420
      3  H   -0.625697
      4  F    7.487903
      5  H   -1.463786
      6  F   -0.398420
      7  H   -1.625697
      8  F   -1.512097

Also mp2(full)/6-311++G** gives strange energy and mulliken charge.

If the work is done with counterpoise=2 or massage, as suggested by 
Douglas Fox, everything seems ok (both basis sets, and both mp2-full and 
mp2-fc). So maybe it is a problem of -bq.

Best regards!
Ding

Shobe, David David.Shobe---sud-chemie.com wrote:

>Sent to CCL by: "Shobe, David" [David.Shobe=sud-chemie.com]
>Because you are using ghost atoms, there are empty core orbitals.  The HF routine does not distinguish core orbitals from valence orbitals (at least I think this is true), but the MP2 defaults to MP2=FC (frozen core) which of coures does make the distinction.  Note that 9.92D-01 = 0.992 = almost full occupancy!
>
>Perhaps using mp2=full would help, but then you'd have to redo any other mp2 calculations (you have to be consistent: either mp2=full everywhere or mp2=fc everywhere).  
>
>A larger basis set like 6-311+G* or aug-cc-pVTZ is likely to improve matters.  With more valence orbitals to choose from, there is less need to use the core orbital.  The 6-31G* basis set is too small for accurate calculations of hydrogen bonding energies anyway, if that's what you're after.  Again, you'd have to redo any calculations you've already performed using the smaller basis set.
>
>Regards,
>--David Shobe
>  Süd-Chemie, Inc.
> 
>Attention to detial is essentail.
>
>
>-----Original Message-----
>  
>
>>From: owner-chemistry=-=ccl.net [mailto:owner-chemistry=-=ccl.net] 
>>    
>>
>Sent: Sunday, February 18, 2007 8:39 PM
>To: Shobe, David
>Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
>
>
>Sent to CCL by: Ding Xunlei [dingxunlei^-^gmail.com] Dear All,
>
>I did a calculation using mp2 and I find an error below.
>Could you give me some suggestion? Thank you!
>
>This input file:
>------------------------------------------------------------
>#mp2/6-31G*
>
>test
>
>0 1
>            H           0.000000   -0.917747    0.000000
>            F           0.000000    0.000000    0.000000
>            H           0.000000    1.956639    0.000000
>            F           0.000000    2.875828    0.000000
>            H           0.000000   -0.917747   -2.250000
>            F           0.000000    0.000000   -2.250000
>            H-bq        0.000000    1.956639   -2.250000
>            F-bq        0.000000    2.875828   -2.250000
>
>------------------------------------------------------------
>
>The output file:
>-------------------------------------------------------------------
> SCF Done:  E(RHF) =  -199.305447100     A.U. after   21 cycles
>             Convg  =    0.2272D-08             -V/T =  1.9654
>             S**2   =   0.0000
> ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 
>    1 AccDes= 1.00D-06
> HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
> ScaDFX=  1.000000  1.000000  1.000000  1.000000  Largest valence mixing into a core orbital is  9.92D-01  Excessive mixing of frozen core and valence orbitals.
> Error termination via Lnk1e in /gaussian/03d02-xlf10/g03/l801.exe at Sat Feb 17 16:37:03 2007.
>
>
>Yours sincerely, 				
>Ding Xunlei
>2007-02-19
>______________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
>Thank you.>
>
>
>
>  
>


From owner-chemistry@ccl.net Tue Feb 20 09:04:01 2007
From: "Julie H Hwang jhwang5#%#mail.rochester.edu" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian and ABINIT polarizability calculation
Message-Id: <-33655-070219225650-32389-woFbAniaeP+G+6KxLe01vg{}server.ccl.net>
X-Original-From: "Julie H Hwang" <jhwang5++mail.rochester.edu>
Date: Mon, 19 Feb 2007 22:56:46 -0500


Sent to CCL by: "Julie H Hwang" [jhwang5-.-mail.rochester.edu]
Dear all,

Hello, my name is Julie Hwang and I'm an undergrad at University of Rochester. I'm currently working on calculating dielectric constant of nano-scale gold clusters using TDDFT, and in order for the calculation, I'm using Gaussian to calculate polarizabilities of the clusters.

I was wondering, since the polarizability calculation depends on the direction of the field, how Gaussian and ABINIT calculates polarizabilities. When I've done searching the website, this question was asked in 1995, but I didn't find the answer that went along with the question.

Thank you!

Sincerely,
Julie Hwang

jhwang5(~)mail.rochester.edu

Department of Chemistry
430 Hutchison Hall
University of Rochester
Rochester, NY 14620
USA


From owner-chemistry@ccl.net Tue Feb 20 09:39:01 2007
From: "David A. Case case%%scripps.edu" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: Need help to install amber7 in SGI IRIX 6.5
Message-Id: <-33656-070219152851-25293-PdULFzC6YswvX2dF6WYsXw^^^server.ccl.net>
X-Original-From: "David A. Case" <case-#-scripps.edu>
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Date: Mon, 19 Feb 2007 11:58:05 -0800
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Sent to CCL by: "David A. Case" [case~!~scripps.edu]

On Sun, Feb 18, 2007, saravanan biosaran2004-,-yahoo.com wrote:

> i am trying to install amber7in SGI IRIX 6.5
>  
> couldnt install, got error
>  
> > could not execute /usr/lib32/cmplrs/mfef77
> error code 1 (bu21)
> 

First, it is best to post Amber questions at its mailing list:
amber- -scripps.edu.  See http://amber.scripps.edu for information on how to
subscribe.  People who are familiar with Amber and SGI tend to read that
mailing list (including people from SGI).

Second, we will need more information to be of much help: what arguments did
you use for the "configure" script?  Can you quote more of the error message?

I think standard Amber compilation should be using f90, but my SGI machine
has a /usr/lib32/cmplrs/mfef77 file, so something may be using it that I'm
not aware of.

...good luck...dave case


From owner-chemistry@ccl.net Tue Feb 20 10:13:00 2007
From: "Xunlei Ding dingxunlei*_*gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
Message-Id: <-33657-070220025407-2512-WlO8yXL2cxIi7Uy4g84NHg]=[server.ccl.net>
X-Original-From: Xunlei Ding <dingxunlei[*]gmail.com>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 20 Feb 2007 08:33:10 +0100
MIME-Version: 1.0


Sent to CCL by: Xunlei Ding [dingxunlei[-]gmail.com]

Dear David,

Thank you very much for your clear explain and suggestions.

If this work is done with 6-311++G**, the error is the same:
" Largest valence mixing into a core orbital is  9.94D-01
 Excessive mixing of frozen core and valence orbitals."
And it succeeds with mp2=full.

Best regards!
Ding

Shobe, David David.Shobe---sud-chemie.com wrote:

>Sent to CCL by: "Shobe, David" [David.Shobe=sud-chemie.com]
>Because you are using ghost atoms, there are empty core orbitals.  The HF routine does not distinguish core orbitals from valence orbitals (at least I think this is true), but the MP2 defaults to MP2=FC (frozen core) which of coures does make the distinction.  Note that 9.92D-01 = 0.992 = almost full occupancy!
>
>Perhaps using mp2=full would help, but then you'd have to redo any other mp2 calculations (you have to be consistent: either mp2=full everywhere or mp2=fc everywhere).  
>
>A larger basis set like 6-311+G* or aug-cc-pVTZ is likely to improve matters.  With more valence orbitals to choose from, there is less need to use the core orbital.  The 6-31G* basis set is too small for accurate calculations of hydrogen bonding energies anyway, if that's what you're after.  Again, you'd have to redo any calculations you've already performed using the smaller basis set.
>
>Regards,
>--David Shobe
>  Süd-Chemie, Inc.
> 
>Attention to detial is essentail.
>
>
>-----Original Message-----
>  
>
>>From: owner-chemistry=-=ccl.net [mailto:owner-chemistry=-=ccl.net] 
>>    
>>
>Sent: Sunday, February 18, 2007 8:39 PM
>To: Shobe, David
>Subject: CCL:G: G03-Excessive mixing of frozen core and valence orbitals
>
>
>Sent to CCL by: Ding Xunlei [dingxunlei^-^gmail.com] Dear All,
>
>I did a calculation using mp2 and I find an error below.
>Could you give me some suggestion? Thank you!
>
>This input file:
>------------------------------------------------------------
>#mp2/6-31G*
>
>test
>
>0 1
>            H           0.000000   -0.917747    0.000000
>            F           0.000000    0.000000    0.000000
>            H           0.000000    1.956639    0.000000
>            F           0.000000    2.875828    0.000000
>            H           0.000000   -0.917747   -2.250000
>            F           0.000000    0.000000   -2.250000
>            H-bq        0.000000    1.956639   -2.250000
>            F-bq        0.000000    2.875828   -2.250000
>
>------------------------------------------------------------
>
>The output file:
>-------------------------------------------------------------------
> SCF Done:  E(RHF) =  -199.305447100     A.U. after   21 cycles
>             Convg  =    0.2272D-08             -V/T =  1.9654
>             S**2   =   0.0000
> ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 
>    1 AccDes= 1.00D-06
> HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
> ScaDFX=  1.000000  1.000000  1.000000  1.000000  Largest valence mixing into a core orbital is  9.92D-01  Excessive mixing of frozen core and valence orbitals.
> Error termination via Lnk1e in /gaussian/03d02-xlf10/g03/l801.exe at Sat Feb 17 16:37:03 2007.
>
>
>Yours sincerely, 				
>Ding Xunlei
>2007-02-19
>______________________________________________http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. 
>Thank you.>
>
>
>
>  
>


From owner-chemistry@ccl.net Tue Feb 20 10:48:00 2007
From: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?= galtinbas _ gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: the cases which B3LYP method or 6-31+G** basis set overestimates
Message-Id: <-33658-070220090244-17805-AMnHvqgEBU7lD0WFLWn85w : server.ccl.net>
X-Original-From: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?=" <galtinbas|-|gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_54375_893774.1171979718404"
Date: Tue, 20 Feb 2007 15:55:18 +0200
MIME-Version: 1.0


Sent to CCL by: "=?ISO-8859-2?Q?G=DCL_ALTINBA=AA?=" [galtinbas . gmail.com]
------=_Part_54375_893774.1171979718404
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Hi all,
I have been studying on the mechanism of an organic reaction which  occurs
at room temperature. I am using B3LYP/6-31+G** basis set since our
structures are charged. We proposed two plausible mechanisms.  I found the
activation barriers of the rate determining steps of these mechanisms as 45
and 58  kcal/mole. These energy are  too high for the reaction at room
temperature. My question is:
"Does anyone know a special case in which B3LYP method or 6-31+G(d,p) basis
set overestimates the activation barrier?"
I am waiting for your answers or any suggestions.
Best regards
Gul
--=20
G=FCl Altinbas Ozpinar
Research Assistant
Marmara University
Arts&Sciences Faculty
Chemistry Department
G=F6ztepe Campus 34722
Istanbul / Turkey
Phone No: +90 216 347 96 41 - 1167
Fax No: + 90 216 347 87 83

------=_Part_54375_893774.1171979718404
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Hi all,<br>
I have been studying on the mechanism of an organic reaction
which&nbsp; occurs at room temperature. I am using B3LYP/6-31+G** basis
set since our structures are charged. We proposed two plausible
mechanisms.&nbsp; I found the activation barriers of the rate
determining steps of these mechanisms as 45 and 58&nbsp; kcal/mole.
These energy are&nbsp; too high for the reaction at room temperature.
My question is:<br>
&quot;Does anyone know a special case in which B3LYP method or 6-31+G(d,p) =
basis set overestimates the activation barrier?&quot; <br>
I am waiting for your answers or any suggestions.<br>
Best regards<br>
Gul<br>-- <br>G=FCl Altinbas Ozpinar<br>Research Assistant<br>Marmara Unive=
rsity<br>Arts&amp;Sciences Faculty <br>Chemistry Department<br>G=F6ztepe Ca=
mpus 34722 <br>Istanbul / Turkey<br>Phone No: +90 216 347 96 41 - 1167<br>
Fax No: + 90 216 347 87 83

------=_Part_54375_893774.1171979718404--


From owner-chemistry@ccl.net Tue Feb 20 11:30:00 2007
From: "FyD fyd- -u-picardie.fr" <owner-chemistry[a]server.ccl.net>
To: CCL
Subject: CCL:G: PGI server/workstation
Message-Id: <-33659-070220112908-10920-++WUUbFq+TBCYyXTIq1BFg[a]server.ccl.net>
X-Original-From: FyD <fyd-*-u-picardie.fr>
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Sent to CCL by: FyD [fyd**u-picardie.fr]
Dear All,

We are about to buy PGI as a general compilator for a 4 dual-opteron  
system and AMBER/Gaussian/etc... With this type of machine the maximum  
number of cores is eight.

On the PGI web site, it is written:
"PGI Workstation
PGI Workstation-class compilers and tools are for 64-bit x64 and  
32-bit x86 and processor-based workstations or servers with up to  
eight sockets running 32-bit or 64-bit Linux or Windows operating  
systems"

My understanding is that 'PGI Workstation' is enough for a 4  
dual-opteron system. However, our french reseller told us we have to  
take 'PGI Server' version.

Could you please confirm which PGI version is best to be able (i) to  
run 8 independant jobs in same time, but also (ii) a single job in  
parallel using the eight cores.

Thanks, regards, Francois


From owner-chemistry@ccl.net Tue Feb 20 12:06:00 2007
From: "Andreas Bender andreas.bender],[complife.org" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL: "CompLife'07", Utrecht/The Netherlands, 4-6 Oct 2007 - Call for Papers
Message-Id: <-33660-070220113554-17741-9y8lZ6cOS35/0Ivd9sMR8A[A]server.ccl.net>
X-Original-From: "Andreas  Bender" <andreas.bender_-_complife.org>
Date: Tue, 20 Feb 2007 11:35:50 -0500


Sent to CCL by: "Andreas  Bender" [andreas.bender()complife.org]
Hi All,

We are currently organizing the 3rd "Symposium on Computational Life
Sciences", this time to be held in Utrecht / The Netherlands, from
4-6 October this year. Themes covered are quite diverse, from systems
biology over molecular informatics to data mining and visualization.

Please find the call for papers and further information below.
Hope to see you in Utrecht in a couple of months!

Best wishes,
Andreas

----------------------------------------------------------------------
--                       CALL FOR PAPERS                            --
--            CompLife '07   (http://www.complife.org/)             --
----------------------------------------------------------------------
 Following the success of the 1st and 2nd International Symposia on
        Computational Life Science in Konstanz and Cambridge
    the 3rd International Symposium on Computational Life Science
                         shall be held in
          Utrecht, The Netherlands, on October 4 - 6, 2007
----------------------------------------------------------------------

Topics of Interest

The focus of the symposium is on computational methods for the
modeling, analysis and exploration of all aspects of life sciences,
ranging from effects on the molecular level to complex interactions
networks.

Of prime importance for this truly interdisciplinary event will be the
integration of the three disciplines Computer Science, Biology, and
Chemistry. The program will consist of contributed presentations
regarding applicational aspects as well as new theoretical
developments.

Submissions will be reviewed by representatives of all fields to
make sure that not only the algorithmic aspects are suited for
publication but the application to life science is promising as well.


Submissions are sought in (but not limited to) the following areas:

 Molecular data analysis
 Systems biology
 Analysis of heterogenous information sources
 Human Computer Interaction in Information Mining
 Computational proteomics
 Integrative data analysis
 Statistical data analysis
 Data mining
 Molecular simulation
 Biological networks / Metabolism
 Molecular informatics
 Data pipelining
 Data visualization
 Large scale chemical computation
 Data integration/semantics
 Grid/Web services
 Computer architectures in life sciences


Student Grants

A limited number of student grants are available for CompLife 2007:
First priority will be given to full-time students who are first
authors of papers and present their paper at the conference. Grants
are handed out at the conference and will be in the amount of a
maximum of  EUR 500, covering registration, travel, and accommodation.

When submitting a paper, students should indicate that they plan to
apply for a student grant.

----------------------------------------------------------------------

Important Dates

May 21         Papers due
July 2         Notification of acceptance
July 16        Final papers (and paper sources) due
October 4-6    CompLife '07

Final versions of accepted papers will appear in Springer's Lecture
Notes in Bioinformatics (LNBI) Series:
http://www.springer.com/sgw/cda/frontpage/0,11855,4-164-2-73658-0,00.
html

For further information, please refer to the conference website:
http://www.complife.org/
----------------------------------------------------------------------


From owner-chemistry@ccl.net Tue Feb 20 12:41:00 2007
From: "James Gary Prudhomme jprudhomme^healthtech.com" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: CHI's Structure-Based Drug Design Conference
Message-Id: <-33661-070219203409-16133-LIETkAKMO7sozTBpRHrZTQ]~[server.ccl.net>
X-Original-From: "James Gary Prudhomme" <jprudhomme[A]healthtech.com>
Date: Mon, 19 Feb 2007 20:34:05 -0500


Sent to CCL by: "James Gary Prudhomme" [jprudhomme[#]healthtech.com]

CHI's Structure-Based Drug Design Conference
June 6-8, 2007
The World Trade Center, Boston, Massachusetts USA
www.healthtech.com/2007/sbd

Please contact me with any questions about this program or visit the above reference website. Thank you.

Regards,

Jim Prudhomme
Cambridge Healthtech Institute
Tel: 781-972-5486
jprudhomme^^healthtech.com


From owner-chemistry@ccl.net Tue Feb 20 13:17:00 2007
From: "Abrash, Samuel sabrash * richmond.edu" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL: the cases which B3LYP method or 6-31+G** basis set overestimates
Message-Id: <-33662-070220130533-9366-GVIAUuinoCohbJ/+hSItHA*server.ccl.net>
X-Original-From: "Abrash, Samuel" <sabrash|richmond.edu>
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Sent to CCL by: "Abrash, Samuel" [sabrash() richmond.edu]
This is a multi-part message in MIME format.

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From owner-chemistry@ccl.net Tue Feb 20 15:59:00 2007
From: "Alex Allardyce aa-#-chemaxon.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: First call for papers: ChemAxon's 2007 User Group Meeting and Training Day, June 13-14 and June 12, Budapest, Hungary
Message-Id: <-33663-070220154622-22872-g0VcWRiMMjRyFC3OJ70wew-,-server.ccl.net>
X-Original-From: Alex Allardyce <aa===chemaxon.com>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Date: Tue, 20 Feb 2007 14:59:20 -0500
MIME-Version: 1.0


Sent to CCL by: Alex Allardyce [aa() chemaxon.com]
Hi

ChemAxon's 2007 User Group Meeting will be held on Wednesday and Thursday, June 12-13 at the Gellert Hotel Spa in Budapest, Hungary. The meeting will preceded by a training day on June 12.

The User Group Meeting will feature oral and poster presentations from ChemAxon users, scientists and developers as well as several social events to mix and speak with staff and peers. 

We are inviting those interested in presenting at the meeting to submit abstracts for review. The deadline for receipt of oral abstracts is March 26th and June 1st for poster abstracts. To find out more and submit your abstract please visit: http://www.chemaxon.com/UGM/07/index.html

The training day will give hands on experience with ChemAxon end user applications to take attendees through common tasks in the discovery and optimization process. Closing the training day we will have an open session "Live FAQ" for all meeting attendees.

We hope you can participate in what has proven to be a most interesting and enjoyable cheminformatics event.

See you there.

Alex 

-- 
Alex Allardyce
Dir. Marketing, ChemAxon
Cell-US: 1-857-544-0541
skype: alex_allardyce


From owner-chemistry@ccl.net Tue Feb 20 21:00:00 2007
From: "David Gallagher gallagher.da^-^gmail.com" <owner-chemistry!=!server.ccl.net>
To: CCL
Subject: CCL: New MOPAC2007, FREE to Academics
Message-Id: <-33664-070220202156-2578-IwfayYlrblGNboM+Qls+ag!=!server.ccl.net>
X-Original-From: David Gallagher <gallagher.da%gmail.com>
Content-Type: multipart/alternative;
	boundary="=====================_32462578==.ALT"
Date: Tue, 20 Feb 2007 16:17:28 -0800
Mime-Version: 1.0


Sent to CCL by: David Gallagher [gallagher.da/a\gmail.com]
--=====================_32462578==.ALT
Content-Type: text/plain; charset="us-ascii"; format=flowed

MOPAC2007 (version 7.051) released 20th February 2007

      - NEW PM6 parameterization

      - More accurate heats of formation & geometries

      - ALL main group elements, transition metals, & Lanthanides

      - Serious errors from PM3 and AM1 corrected

      - Crystals, surfaces & polymers with periodic boundaries

      - FREE to academics

      - Visit www.MOPAC2007.com for more information

MOPAC, has been completely rewritten from the ground up with a new 
and more accurate parameterization (PM6) for all the main group 
elements and transition metals.  Some additional elements have also 
been parameterized for PM3 and AM1.  The author, Jimmy Stewart, 
collected experimental and ab initio data from over 9,000 compounds 
to parameterize the new PM6 method.  PM6 represents the first major 
improvement in methodology to MOPAC since PM3 was released in 1989.

The latest MOPAC2007 release is available for download at 
www.MOPAC2007.com, and is FREE for academics. Updated versions will 
be made available for download at regular intervals.

Enjoy,
David A. Gallagher
(on behalf of Stewart Computational Chemistry)


--=====================_32462578==.ALT
Content-Type: text/html; charset="us-ascii"

<html>
<body>
<b>MOPAC2007 (version 7.051) released 20th February 2007<br><br>
</b>&nbsp;&nbsp;&nbsp;&nbsp; - NEW PM6 parameterization<br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - More accurate heats of formation &amp;
geometries <br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - ALL main group elements, transition metals,
&amp; Lanthanides<br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - Serious errors from PM3 and AM1 corrected
<br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - Crystals, surfaces &amp; polymers with
periodic boundaries<br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - FREE to academics<br><br>
&nbsp;&nbsp;&nbsp;&nbsp; - Visit
<a href="http://www.mopac2007.com/" eudora="autourl">www.MOPAC2007.com</a>
 for more information<br><br>
MOPAC, has been completely rewritten from the ground up with a new and
more accurate parameterization (PM6) for all the main group elements and
transition metals.&nbsp; Some additional elements have also been
parameterized for PM3 and AM1.&nbsp; The author, Jimmy Stewart, collected
experimental and ab initio data from over 9,000 compounds to parameterize
the new PM6 method.&nbsp; PM6 represents the first major improvement in
methodology to MOPAC since PM3 was released in 1989. <br><br>
The latest MOPAC2007 release is available for download at
<a href="http://www.mopac2007.com/" eudora="autourl">www.MOPAC2007.com</a>
, and is FREE for academics. Updated versions will be made available for
download at regular intervals.<br><br>
Enjoy,<br>
David A. Gallagher<br>
(on behalf of Stewart Computational Chemistry)<br><br>
</body>
</html>

--=====================_32462578==.ALT--


From owner-chemistry@ccl.net Tue Feb 20 23:07:00 2007
From: "Richard A Huhn huhnra#mit.edu" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: Polarization functions for Stuttgart-Dresden basis set?
Message-Id: <-33665-070220194616-31190-MlJUHAopw/DOkg6TREUnHQ###server.ccl.net>
X-Original-From: "Richard A Huhn" <huhnra:mit.edu>
Date: Tue, 20 Feb 2007 19:46:12 -0500


Sent to CCL by: "Richard A Huhn" [huhnra _ mit.edu]
Hello,

Is anyone aware of publications giving polarization functions for the Stuttgart-Dresden basis set for palladium? Thank you very much for your help,

Rich Huhn