CCL: koopmans' theorem

 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