Dear Parveen Rawal
In my opinion, you can report everything you calculate if you clearly
explain what you do and why. At first glance it seems reasonable to
assume that the transition state of O2 activation is at the crossing
of the two paths.
HTH
Giuseppe
Quoting PARVEEN N/A :
Thank y
Thank you Prof. Giuseppe Mattioli.
I have a minor question regarding constraint magnetization. Can we report
the numbers obtained from constraint magnetization calculations? Like in my
case, I am trying to find a TS for O2 activation over a surface which I am
unable to find using starting magnetiza
Dear Parveen Rawal
It depends on the system, whose physics you only know. It seems
possible that a triplet ground state evolves in a different singlet
ground state through the minimum energy path represented by the two
low-energy branches of the two paths (the triplet one on the left of
Thank you very much Prof. Giuseppe Mattioli for your answer.
I have tried to calculate pathways using both spin states. Indeed, there is
a crossing between the two spin surfaces (attached picture).
My follow up question is how I can determine the minimum energy crossing
point out of these two surfa
Dear Parveen Rawal
AFAIK, an effective and correct way to deal with the crossing of
different spin surfaces in ground state calculations is to calculate
the whole path twice, using both spin states, in order to evaluate
where the crossing happens. I suppose you cannot constraint
magnetiz
