Posted by Christophe Gourlaouen on June 29, 2009 at 14:01:32:
Dear Colleagues,
I am a new molcas user and I have read on the manual that it was possible to compute quasi-diabatic states using the RASSI module. I'm working on dissociation curves of cation-ligand complexes and there is an avoid crossing. I have to get rid of it. Has anyone done such thing ? Do you know where I could find an example ?
Best regards,
Christophe Gourlaouen