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1. Mirror Image Transition States

   Linked via "Projected Gradient Minimization (PGM) algorithm"

   The Role of Zero-Energy Modes
   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 modes can lead to the spurious identification of non-physical minima or transition states. In the context of MITS, t…