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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