Dear SIESTA's users, I have a little question about the energetic levels of a molecule. How can I obtain the value of the HOMO and LUMO for a molecule in my SIESTA output? I think I must use special keyword but I don't know more.
Thanks in advance for help David Cornil _____________________________________________________________________________ Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail http://mail.yahoo.fr