[QE-users] modeling of chemical reaction

[Haider Abbas]

Dear all,

I want to simulate the chemical reaction (radical-radical and
cluster-radical, and neutral-neutral). In this regard, I need your valuable
suggestion, what kind of calculation  "SCF", "vc-relax" or "relax" will
provide the best results.
How quantum espresso treats the phenomena of bond making and breaking. How
its results are comparable with the MCSCF calculations with some other
packages if anybody did it so far.

regards

Haider Abbas
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