Subject: DFT MO energies

From: [email-masked] (Georg Schreckenbach)
Date: Fri, 10 Oct 1997 10:59:00 -0700

Dear CCL readers,

is anybody aware of papers that study DFT orbital energies?
More precisely, I would like to learn how those orbital energies
(Kohn-Sham eigenvalues) are different in hybrid methods like
B3LYP as compared to GGAs like BP86 or PW91, or also as
compared to the LDA. If there are systematic differences (which
I am sure is the case) then I would like to know how they can
be understood.
    There was recently some discussion on the
list about the possible physical meaning of the Kohn-Sham
eigenvalues. While this is an interesting subject in itself,
it is, this time, *not* my question.

Best regards, Georg

P.S. I will summarize to the CCL as usual.

--
Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
M.S. B268, Los Alamos National      E-mail:  [email-masked]
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet:    http://www.t12.lanl.gov/~schrecke/