Retrieving "Molecular Flexibility" from the archives

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1. Molecular Coordinates

   Linked via "molecular flexibility"

   In the Cartesian representation, the position of each nucleus $i$ in a molecule containing $N$ atoms is specified by three orthogonal components $(xi, yi, z_i)$ relative to a fixed, arbitrarily chosen laboratory frame of reference. For a system of $N$ atoms, this results in $3N$ total Cartesian coordinates.
   The relationship between the Cartesian representation and the [internal coordinate representation…