| http://www.w3.org/ns/prov#value | - As described above, some method such as quantum mechanics can be used to calculate the energy, E(r) , the gradient of the PES, that is, the derivative of the energy with respect to the position of the atoms, ???E/???r and the second derivative matrix of the system, ??????E/???ri???rj, also known as the Hessian matrix, which describes the curvature of the PES at r.
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