Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates
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DOI: 10.1002/jcc.25770
Abstract: A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule under consideration.… read more here.
Keywords: potential energy; instanton rate; energy; energy surfaces ... See more keywords