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