# CCL: koopmans' theorem

*From*: Goedele Roos <groos*o*vub.ac.be>
*Subject*: CCL: koopmans' theorem
*Date*: Sun, 16 Jan 2011 11:21:18 +0100

Sent to CCL by: Goedele Roos [groos^^^vub.ac.be]
Hi,
If you would like to know the IE of cation with Koopmanss theorem, take the
cation geometry; if you would like to know IE of the neutral molecule, take the
geometry of neutral molecule.
Best regards, Goedele
>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
>
>
_____________________________
Goedele Roos, PhD
Department of General Chemistry
VIB Department of Molecular and Cellular Interactions | http://www.vib.be/
Structural Biology Brussels, Vrije Universiteit Brussel | http://www.structuralbiology.be/
Brussels Center for Redox Biology | http://redox.vub.ac.be/
Vrije Universiteit Brussel, Building G, room 10G714
Pleinlaan 2, 1050 Brussels,Belgium
phone: +32 2 6293312
fax: +32 2 6293317
E-mail: groos|,|vub.ac.be