From owner-chemistry@ccl.net Tue Dec 17 06:41:00 2013
From: "Utpal Sarkar utpalchemiitkgp- -gmail.com" <owner-chemistry===server.ccl.net>
To: CCL
Subject: CCL: SCF energy
Message-Id: <-49455-131217061653-21656-hoo+YMTr4CCyMHPK2FDiag===server.ccl.net>
X-Original-From: Utpal Sarkar <utpalchemiitkgp-$-gmail.com>
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Date: Tue, 17 Dec 2013 16:46:43 +0530
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Sent to CCL by: Utpal Sarkar [utpalchemiitkgp|,|gmail.com]
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do a single point calculation.
best wishes
utpal


On Tue, Dec 17, 2013 at 2:53 PM, m gh mahnaz271163:-:yahoo.com <
owner-chemistry~~ccl.net> wrote:

>
> Sent to CCL by: "m  gh" [mahnaz271163(~)yahoo.com]
> I want to get the SCF energy of a molecule. I have the X-ray structure of
> the molecule, so I do not wnat to optimize the structure. How can I get the
> SCf energy?>
>
>

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<div dir=3D"ltr"><div>do a single point calculation.</div><div>best wishes<=
/div><div>utpal</div></div><div class=3D"gmail_extra"><br><br><div class=3D=
"gmail_quote">On Tue, Dec 17, 2013 at 2:53 PM, m gh mahnaz271163:-:<a href=
=3D"http://yahoo.com">yahoo.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto=
:owner-chemistry~~ccl.net" target=3D"_blank">owner-chemistry~~ccl.net</a>&gt;=
</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;m =A0gh&quot; [mahnaz271163(~)<a href=3D"http://yahoo=
.com" target=3D"_blank">yahoo.com</a>]<br>
I want to get the SCF energy of a molecule. I have the X-ray structure of t=
he molecule, so I do not wnat to optimize the structure. How can I get the =
SCf energy?<br>
<br>
<br>
<br>
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</blockquote></div><br></div>

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