Retrieving "Spurious Degrees Of Freedom" from the archives

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1. Potential Energy Surface

   Linked via "spurious degrees of freedom"

   Dimensionality and Redundancy
   The dimensionality of the PES, $3N-6$, includes coordinates that are physically irrelevant to the chemical state, specifically the three translations and three rotations of the entire molecule. While these motions should not affect the potential energy, in numerical computations, inadequate handling of these zero-[energy mode…