From owner-chemistry*- at -*ccl.net Sun Jan 16 06:18:00 2011
From: "Jun Zhang coolrainbow:-:yahoo.cn" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: CL: koopmans' theorem
Message-Id: <-43655-110116061634-32205-qb1yJAWj7Rhgb94hGf3L3w++server.ccl.net>
X-Original-From: Jun Zhang <coolrainbow ~ yahoo.cn>
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Date: Sun, 16 Jan 2011 19:16:16 +0800 (CST)
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Sent to CCL by: Jun Zhang [coolrainbow]-[yahoo.cn]
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Hello:

In my opinion, Koopmans' theorem is based on frozen orbital approximation, =
therefore it is uneccessary to relax the nuclei configuration. If you inten=
d to get a adiabatic ionization, however, delta SCF is more sutible.


Cheers!

Jun Zhang
=0ANankai University
=0Acoolrainbow,+,yahoo.cn


=A0Shirin Seifert shirin.seifert|-|gmail.com <owner-chemistry,+,ccl.net>
=A0CCL: koopmans' theorem
=A0"Zhang, Jun " <coolrainbow,+,yahoo.cn>


Hi,

On using the koopmans' theorem to estimate the first and second ionization =
energy of a cation, should the geometry of the molecule be that of the cati=
on (but neutral)? or the considered geometry is from the optimized neutral =
molecule?
=0A
Thanks for your explanation in advance.

Regards,
S.S
=0A=0A=0A=0A      
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Hello:<br><br>In my opinion, Koopmans' theore=
m is based on frozen orbital approximation, therefore it is uneccessary to =
relax the nuclei configuration. If you intend to get a adiabatic ionization=
, however, delta SCF is more sutible.<br><br><br>Cheers!<br><br>Jun Zhang<b=
r>=0ANankai University<br>=0Acoolrainbow,+,yahoo.cn<br><br><blockquote style=
=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left=
: 5px;"><br>&nbsp;Shirin Seifert shirin.seifert|-|gmail.com &lt;owner-chemi=
stry,+,ccl.net&gt;<br>&nbsp;CCL: koopmans' theorem<br>&nbsp;"Zhang, Jun -id#3=
zy-" &lt;coolrainbow,+,yahoo.cn&gt;<br><br><br><div id=3D"yiv842272606">Hi,<b=
r><br>On using the koopmans' theorem to estimate the first and second ioniz=
ation energy of a cation, should the geometry of the molecule be that of th=
e cation (but neutral)? or the considered geometry is from the optimized ne=
utral molecule?<br>=0A<br>Thanks for your explanation in advance.<br><br>Re=
gards,<br>S.S<br>=0A</div></blockquote></td></tr></table><br>=0A=0A=0A=0A=
=0A=0A=0A      &nbsp;
--0-738748691-1295176576=:97253--