Hello:
In my opinion, Koopmans' theorem 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.
Cheers!
Jun Zhang
Nankai University
coolrainbow,+,yahoo.cn
Shirin Seifert
shirin.seifert|-|gmail.com <owner-chemistry,+,ccl.net>
CCL:
koopmans' theorem
"Zhang, Jun -id#3zy-"
<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 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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