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Serzhan
serzhan.sakipov@phystech.edu

I was wondering what is the right way to obtain PES for NN-NH dissociation?
Is there any decent references on techniques to carry out calculations like that?
I've tried relaxed scan over N-N bond, also I've tried to locate conical intersection point and than relaxed scan from that point, as well as I've tried to locate saddle point. But I've run into the same troubles at all the tryes. Namely,(i) the energy profile is highly discontinous and (ii) convergence issues. Ofcourse I used the CASSCF all the way along.

Best regards,
Serzhan Sakipov