Subject: again IPs

From: Luca Pedocchi <[email-masked]>
Date: Sat, 25 Jan 1997 12:00:21 +0100

Sirs, maybe my quetion was not clearly posed. I didn't ask theoretical
information on HOW to calculate IPs, I already did it by myself and
published a couple of papers with delta-SCF, generalized ground state
and so on. I already knew papers from Chong and I already dealt with IPs
of adsorbed CO on metal clusters. I did it with deMon, a pretty good DFT
code from Montreal, and I had interest in the challenge deMon -
Gaussian. The final answer seems to me the following: with gaussian94 it
is impossible to localize a hole in a molecular orbital. Is it correct?
And please, no more teaching.
Regards
                  Luca
-- 
Dr. Luca Pedocchi
Laboratorio di Chimica Fisica delle Interfasi
via Cavour, 82 - 50129 Firenze - ITALY

http://lcfs.chim.unifi.it/solid/pedocchi
e-mail [email-masked]

phone +39-55-2757793
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