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Alexei Popov
alexei.a.popov@gmail.com

MCSCF calculations are not the blackbox tool. Try playing with simpler systems like di- and triatomics. You'll get some experiences which will help you to handle more complex systems.

regards,
Alexei


On Sat Sep 29 '12 12:20pm, Serzhan wrote
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>Dear firefly users,

>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