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: Eugenia.Migliavacca { *at * } ict.unil.ch