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Most of the work I have seen assume that everything is a reactant. What if one of them is a catalyst? Then it seems wasteful to calculate the Hamiltonian for that too. I am unsure how should one tackle this idea, and would appreciate any pointers.
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Most of the work I have seen assume that everything is a reactant. What if one of them is a catalyst? Then it seems wasteful to calculate the Hamiltonian for that too. I am unsure how should one tackle this idea, and would appreciate any pointers.
My goal is to plot something like this
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