From owner-chemistry@ccl.net Thu Mar 21 15:12:00 2013
From: "fatima serag fatimaserag|a|hotmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: dielectric constant via gaussian 03
Message-Id: <-48448-130321095730-945-gXpq46e1wsQrCYs7SxiM9Q###server.ccl.net>
X-Original-From: "fatima  serag" <fatimaserag~!~hotmail.com>
Date: Thu, 21 Mar 2013 09:57:29 -0400


Sent to CCL by: "fatima  serag" [fatimaserag-*-hotmail.com]
Hi all
could some on answering me if it possible to obtain the dielectric constant using Gaussian o3? if yes, plz. to explain how?
kindest regards
Fatima serag


From owner-chemistry@ccl.net Thu Mar 21 16:58:00 2013
From: "Radoslaw Kaminski rkaminski.rk]^[gmail.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL:G: Crystal Structure
Message-Id: <-48449-130321152715-27210-/fsl0ai0OwPl1b9TgENvhA(_)server.ccl.net>
X-Original-From: Radoslaw Kaminski <rkaminski.rk]*[gmail.com>
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Date: Thu, 21 Mar 2013 20:26:28 +0100
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Sent to CCL by: Radoslaw Kaminski [rkaminski.rk _ gmail.com]
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Hello,

Maybe you could think about the QM/MM approach? We wrote a simple program
to prepare input files for such computations, taking the CIF file as a
crystal structure geometry source:

http://dx.doi.org/10.1107/S0021889813002173

Best regards,

Radek


2013/3/20 mehedi mehedi.acct%a%gmail.com <owner-chemistry_-_ccl.net>

> Hello,
> I'm trying to work for the reaction with a crystal structure with another
> ligand. I intend to use gaussian. but i think gaussian work with gas phase
> only. is there any way that i can find if a reaction would happen at a
> certain temparature and pressure at the crystal structure in gaussian?
>
> Thanking
>
> --
> Md. Mehedi Hasan Khan
> PhD Research Assistant
> Computational Chemistry Laboratory
> Jackson State University
> Jackson, MS, USA
>



-- 
Radoslaw Kaminski, M.Sc. Eng.
Ph.D. Student
Crystallochemistry Laboratory
Department of Chemistry
University of Warsaw
Pasteura 1, 02-093 Warszawa, Poland
http://www.chem.uw.edu.pl/people/RKaminski/

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Hello,<br><br>Maybe you could think about the QM/MM approach? We wrote a si=
mple program to prepare input files for such computations, taking the CIF f=
ile as a crystal structure geometry source:<br><br><a href=3D"http://dx.doi=
.org/10.1107/S0021889813002173">http://dx.doi.org/10.1107/S0021889813002173=
</a><br>

<br>Best regards,<br><br>Radek<br><br><br><div class=3D"gmail_quote">2013/3=
/20 mehedi mehedi.acct%a%<a href=3D"http://gmail.com">gmail.com</a> <span d=
ir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry_-_ccl.net" target=3D"_blank"=
>owner-chemistry_-_ccl.net</a>&gt;</span><br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">Hello,<div>I&#39;m trying to work for the re=
action with a crystal structure with another ligand. I intend to use gaussi=
an. but i think gaussian work with gas phase only. is there any way that i =
can find if a reaction would happen at a certain temparature and pressure a=
t the crystal structure in gaussian?</div>


<div><br></div><div>Thanking<span class=3D"HOEnZb"><font color=3D"#888888">=
<br clear=3D"all"><div><br></div>-- <br><div>Md. Mehedi Hasan Khan</div><di=
v>PhD Research Assistant</div><div>Computational Chemistry Laboratory</div>=
<div>

Jackson State University</div><div>Jackson, MS, USA</div>

</font></span></div>
</blockquote></div><br><br clear=3D"all"><br>-- <br>Radoslaw Kaminski, M.Sc=
. Eng.<br>Ph.D. Student<br>Crystallochemistry Laboratory<br>Department of C=
hemistry<br>University of Warsaw<br>Pasteura 1, 02-093 Warszawa, Poland<br>

<a href=3D"http://www.chem.uw.edu.pl/people/RKaminski/" target=3D"_blank">h=
ttp://www.chem.uw.edu.pl/people/RKaminski/</a>

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