From owner-chemistry@ccl.net Sun Jan 16 05:00:00 2011
From: "Shirin Seifert shirin.seifert|-|gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: koopmans' theorem
Message-Id: <-43653-110116042937-8988-3rhFGM9xtKC7TtLdP1a14A#server.ccl.net>
X-Original-From: Shirin Seifert <shirin.seifert_._gmail.com>
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Date: Sun, 16 Jan 2011 12:59:22 +0330
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Sent to CCL by: Shirin Seifert [shirin.seifert : gmail.com]
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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
cation (but neutral)? or the considered geometry is from the optimized
neutral molecule?

Thanks for your explanation in advance.

Regards,
S.S

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Hi,<br><br>On using the koopmans&#39; theorem to estimate the first and second ionization energy of a cation, should the geometry of the molecule be that of the cation (but neutral)? or the considered geometry is from the optimized neutral molecule?<br>
<br>Thanks for your explanation in advance.<br><br>Regards,<br>S.S<br>

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