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Q: Finding the relative position of the molecule in the adsorbate and adsorbent by minimizing the Hamiltonian

Minh TrietI am trying to model an adsorbing process (or more precisely, Heterogeneous catalysis process between solid catalyst and gas reactants). One of the step is to minimize the Hamiltonian by optimizing the coordinates of the adsorbent and adsorbate. To minimize the needs of computing, I define an act...


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