CCL: koopmans' theorem

From: Shirin Seifert <shirin.seifert_._gmail.com>
Subject: CCL: koopmans' theorem
Date: Sun, 16 Jan 2011 12:59:22 +0330

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