Subject: The best computational method(s) to compute the HOMO.

From: thouvenin philippe <[email-masked]>
Date: Mon, 11 Sep 95 11:22:01 +0200 (CET)

I wish to compare the reactivity of various molecules in the ground
state.
I use the energie of the HOMO, computed with a quantum mechanics
semi-empirical method, as one index of this reactivity.
The molecules are cyclic conjugated systems (5 members, 6 members,
7 members, bicyclic systems, ...) with donor substituants.

I would like to know if there is a semi-empirical method which is
more suitable to use (AM1, PM3, ...) or if I have to use an ab initio
method to compare the HOMO's.

In addition, is there one computational method more adapted than
another one regarding to the structures of the molecules ?

Thank you very much in advance for all the responses I hope to
receive.

Sincerely yours.

Roger ROZOT, PhD
e-mail : [email-masked]
(You have to indicate my name in the mail.)