CCL: koopmans' theorem

[Ehsan Shakerzadeh <ehsan_shakerzadeh|yahoo.com>]

Hi

It is necessary to know that what you want to calculate. It means that for example if you want to calculate Hardness or chemical potential using Koopman theorem, as the external potential must be constant you must use vertical IE and EA with single point keyword.(more details J. Phys. Chem. A 2008, 112, 3486-3491)

 With Kind Regards,
Ehsan Shakerzadeh
Computational Chemistry Group,
Chemistry Departement,

Chamran University,
Ahvaz, Iran.

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From: Shirin Seifert shirin.seifert|-|gmail.com <owner-chemistry++ccl.net>
To: "Shakerzadeh, Ehsan " <ehsan_shakerzadeh++yahoo.com>
Sent: Sun, January 16, 2011 1:29:22 AM
Subject: CCL: koopmans' theorem

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