Retrieving "Geometry Optimization" from the archives

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1. Analytic Gradient

   Linked via "geometry optimization"

   Analytic Gradient vs. Numerical Methods
   The reliability of the analytic gradient is also critical for geometry optimization algorithms, particularly those seeking transition states (saddle points) on the PES.
   | Method | Primary Output | Accuracy Dependence | Computational Cost (Relative) | Notes on Dimensionality |

2. Molecular Coordinates

   Linked via "geometry optimizations"

   Molecular coordinates are the fundamental set of parameters used in computational chemistry and molecular physics to define the instantaneous spatial arrangement of the constituent atoms within a chemical system. These coordinates are essential for defining the Potential Energy Surface (PES)/) and calculating molecular properties such as dipole moments, [polarizabilities](/entries/polarizabiliti…