From owner-chemistry@ccl.net Sat Sep 30 07:04:00 2006
From: "silviu polosan Spol68\a/yahoo.com" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL: replay
Message-Id: <-32676-060930070218-28782-1FXYyOtO7JikagLHJh4orQ..server.ccl.net>
X-Original-From: "silviu  polosan" <Spol68_-_yahoo.com>
Date: Sat, 30 Sep 2006 07:02:15 -0400


Sent to CCL by: "silviu  polosan" [Spol68(~)yahoo.com]
I will ask Dr. Lefdakis to send me again his e-mail concerning SO coupling because I received an incomplete message.

Thank you very much.

Dr. Silviu POLOSAN


From owner-chemistry@ccl.net Sat Sep 30 07:49:00 2006
From: "Johannes Hachmann jh388-$-cornell.edu" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 Interface
Message-Id: <-32677-060929201732-23889-Uj266oTDbnzVBMa5T1DEyw(~)server.ccl.net>
X-Original-From: "Johannes Hachmann" <jh388-x-cornell.edu>
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Sent to CCL by: "Johannes Hachmann" [jh388]-[cornell.edu]

I personally like ArgusLab

http://www.planaria-software.com/

Best

Johannes

---------------------------------------------------------------
Dipl.-Chem. Johannes Hachmann

Chan Research Group
140D Baker Laboratory
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853-1301
USA
---------------------------------------------------------------

----- Original Message ----- 
> From: "Andrew Slupe andrew.slupe:+:boisetechnology.org"
<owner-chemistry .. ccl.net>
To: "Hachmann, Johannes " <jh388 .. cornell.edu>
Sent: Friday, September 29, 2006 1:36 PM
Subject: CCL:G: Gaussian 03 Interface


> Sent to CCL by: "Andrew  Slupe" [andrew.slupe##boisetechnology.org]
> I am currently trying to determine which program will serve as an
interface for submitting jobs to Gaussian 03.  Under consideration are
Chem3D, HyperChem, GaussView, and Spartan.  It is hoped that the interface
program will be able to perform a 'good' conformational distribution
analysis and provide initial semi-empirical gas-phase energy minimization
calculations.
> It is also hoped that the interface program will be able to submit a
structure to Gaussian for further optimization and solvation energy
calculations.  The end goal of the study is to investigate the theoretical
partitioning behavior of a number of compounds in a multisolvent, mixed
phase system using the solvation energy results from Gaussian 03.  Any and
all thoughts, suggestions, or opinions from the CCL community at large would
be greatly appreciated.  Thank you all very much for your time,
>
> Andrew Slupe
> Andrew.Slupe[#]boisetechnology.org>
>
>


From owner-chemistry@ccl.net Sat Sep 30 10:01:01 2006
From: "Soren Eustis soren===jhu.edu" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian 03 Interface
Message-Id: <-32678-060930094125-12200-srS2Vp8m66V5TLMDE2Nu7A|server.ccl.net>
X-Original-From: "Soren Eustis" <soren++jhu.edu>
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Date: Sat, 30 Sep 2006 09:39:06 -0400
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Sent to CCL by: "Soren Eustis" [soren,jhu.edu]
For visualizing output I use ChemCraft (chemcraftprog.com).  I find it to be
the most flexible, and it allows monitoring of jobs in process.  For
creating input files, GaussView (in my opinion) is the easiest to use and
most powerful.  I haven't found many programs that do a very good jobs at
preparing inputs for Gaussian other than GaussView.



Soren N. Eustis

-----Original Message-----
> From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net] 
Sent: Saturday, September 30, 2006 9:06 AM
To: Eustis, Soren 
Subject: CCL:G: Gaussian 03 Interface

Sent to CCL by: "Johannes Hachmann" [jh388]-[cornell.edu]

I personally like ArgusLab

http://www.planaria-software.com/

Best

Johannes

---------------------------------------------------------------
Dipl.-Chem. Johannes Hachmann

Chan Research Group
140D Baker Laboratory
Department of Chemistry and Chemical Biology
Cornell University
Ithaca, NY 14853-1301
USA
---------------------------------------------------------------

----- Original Message ----- 
> From: "Andrew Slupe andrew.slupe:+:boisetechnology.org"
<owner-chemistry|a|ccl.net>
To: "Hachmann, Johannes " <jh388|a|cornell.edu>
Sent: Friday, September 29, 2006 1:36 PM
Subject: CCL:G: Gaussian 03 Interface


> Sent to CCL by: "Andrew  Slupe" [andrew.slupe##boisetechnology.org]
> I am currently trying to determine which program will serve as an
interface for submitting jobs to Gaussian 03.  Under consideration are
Chem3D, HyperChem, GaussView, and Spartan.  It is hoped that the interface
program will be able to perform a 'good' conformational distribution
analysis and provide initial semi-empirical gas-phase energy minimization
calculations.
> It is also hoped that the interface program will be able to submit a
structure to Gaussian for further optimization and solvation energy
calculations.  The end goal of the study is to investigate the theoretical
partitioning behavior of a number of compounds in a multisolvent, mixed
phase system using the solvation energy results from Gaussian 03.  Any and
all thoughts, suggestions, or opinions from the CCL community at large would
be greatly appreciated.  Thank you all very much for your time,
>
> Andrew Slupe
> Andrew.Slupe[#]boisetechnology.orghttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Sat Sep 30 13:30:00 2006
From: "Francesca Mocci francy() mail.dsc.unica.it" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: vibrational analysis for transition states in G03
Message-Id: <-32679-060930090614-4553-YgfEKNPo0jZ3uYs1mReWDw#,#server.ccl.net>
X-Original-From: Francesca Mocci <francy-.-mail.dsc.unica.it>
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Date: Sat, 30 Sep 2006 13:42:13 +0200
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Sent to CCL by: Francesca Mocci [francy%a%mail.dsc.unica.it]
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Hi Daria,

>Does anybody know how vibrational analysis for transition states is done in G03? Is the mode with imaginary frequency excluded from calculations of ZPE and thermal correction to energy?
>  
>
Yes, it is excluded. You can find more info in
http://www.gaussian.com/g_whitepap/thermo.htm

Francesca

>Thank you!
>
>Daria>
>
>
>  
>


-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Francesca Mocci,
Dipartimento di Scienze Chimiche,        
Università di Cagliari

Phone:+39 070 675 4362/4394
Fax:  +39 070 675 4388
E-mail: francy+/-dsc.unica.it    
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~



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Hi Daria,<br>
<blockquote
 cite="mid-id%233u8-32498-060906205747-32720-HFJhX14hVy6om0GUbdiRiw+/-server.ccl.net"
 type="cite">
  <pre wrap="">
Does anybody know how vibrational analysis for transition states is done in G03? Is the mode with imaginary frequency excluded from calculations of ZPE and thermal correction to energy?
  </pre>
</blockquote>
Yes, it is excluded. You can find more info in <br>
<a class="moz-txt-link-freetext" href="http://www.gaussian.com/g_whitepap/thermo.htm">http://www.gaussian.com/g_whitepap/thermo.htm</a><br>
<br>
Francesca<br>
<blockquote
 cite="mid-id%233u8-32498-060906205747-32720-HFJhX14hVy6om0GUbdiRiw+/-server.ccl.net"
 type="cite">
  <pre wrap="">
Thank you!

DariaE-mail to subscribers: <a class="moz-txt-link-abbreviated" href="mailto:CHEMISTRY+/-ccl.net">CHEMISTRY+/-ccl.net</a> or use:
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<br>
<br>
<pre class="moz-signature" cols="72">-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Francesca Mocci,
Dipartimento di Scienze Chimiche,        
Universit&agrave; di Cagliari

Phone:+39 070 675 4362/4394
Fax:  +39 070 675 4388
E-mail: <a class="moz-txt-link-abbreviated" href="mailto:francy+/-dsc.unica.it">francy+/-dsc.unica.it</a>    
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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