Subject: DFT and Koopmans' theorem

From: "Kevin Gross" <[email-masked]>
Date: Thu, 15 Feb 2001 11:40:47 -0500

Hi all,

Does Koopmans' theorem still hold for MO energies obtained from DFT
calculations?  I'm curious because I've found that HOMO & LUMO energies
obtained from HF calculations are much better regression descriptors
than are the energies taken from identical B3LYP calcs.  Any comments or
references regarding this topic will be summarized.

Thanks,

Kevin Gross