From owner-chemistry&$at$&ccl.net Mon Feb 20 16:40:00 2012
From: "sergio.manzetti^-^gmail.com" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: Interaction energy in a complex
Message-Id: <-46352-120220145711-9225-5evXSggXnibZB+3WyvNp+Q###server.ccl.net>
X-Original-From: sergio.manzetti,,gmail.com
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Date: Mon, 20 Feb 2012 20:56:36 +0100
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Sent to CCL by: sergio.manzetti(a)gmail.com
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Eliac,
 It depends on which software you plan to use. For Gaussian and GAMESS calculations, you do a "manual" estimation of binding energy by first estimating the energy of components A and B separately, then of the complex AB. At last you estimate the binding energy by subtracting the energy of (A + B) from AB.

 Sergio

----- Original Message -----
> From: Eliac Brown Eliacbrown%%yahoo.com
Sent: 02/20/12 06:44 PM
To: Manzetti, Sergio 
Subject: CCL: Interaction energy in a complex

 Sent to CCL by: "Eliac Brown" [Eliacbrown|*|yahoo.com] Dear CCL users I was wondering if there is any code can be used to calculate the interaction between two atoms in two-body non-covalent interacted complex? Cheershttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary134761329767796332356
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<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Eliac,<b=
r />=20
It depends on which software you plan to use. For Gaussian and GAMESS calcu=
lations, you do a "manual" estimation of binding energy by first estimating=
 the energy of components A and B separately, then of the complex AB.&nbsp;=
 At last you estimate the binding energy by subtracting the energy of (A + =
B) from AB.<br />=20
<br />=20
Sergio<br />=20
<br />=20
<p style=3D"margin:0px; padding:0px;" >=20
	=C2=A0</p>=20
<blockquote style=3D"border-left: 1px solid #CCC; padding-left: 5px; margin=
-left: 5px; margin-bottom: 0px; margin-top: 0px; margin-right: 0px;" type=
=3D"cite">=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">----- =
Original Message -----</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">From: =
Eliac Brown Eliacbrown%%yahoo.com</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Sent: =
02/20/12 06:44 PM</span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">To: Ma=
nzetti, Sergio </span></span></p>=20
	<p style=3D"margin:0px; padding:0px;" >=20
		<span style=3D"font-family:Verdana"><span style=3D"font-size:12px">Subjec=
t: CCL: Interaction energy in a complex</span></span></p>=20
	<br />=20
	<div>=20
		<div>=20
			<pre style=3D"white-space: pre-wrap; word-wrap: break-word; font-size:11=
;pre">=20
Sent to CCL by: "Eliac  Brown" [Eliacbrown|*|yahoo.com]=20
Dear CCL users=20
I was wondering if there is any code can be used to calculate the interacti=
on=20
between two atoms in two-body non-covalent interacted complex?=20
Cheers=20



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<br />=20
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