Diabatic states

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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

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