Subject: radical AM1 geometry optimization

From: Jenny <[email-masked]>
Date: Fri, 18 Apr 1997 18:52:25 +0200

Dear CCL,

        I would like to know which is the best method to optimize radicals
(C; N; O) using AM1 as implemented in MOPAC. In  particular, is it better to
use UHF or open-shell RHF approximation  to obtain a good geometry?
        Any literature reference is appreciated.
        Thank you in advances,
        
Eugenia Migliavacca
Institut de Chimie Thérapeutique
BEP
CH-1015 Dorigny-Lausanne

Tèl.: +41.21.6924529
E-mail: [email-masked]