geometry optimization

Geometry optimization is a computational process used to find the most stable arrangement of atoms in a molecule or crystal. It involves adjusting the positions of atoms to minimize the system's overall energy, similar to how a ball rolls downhill to reach the lowest point. This process ensures that the molecule's structure corresponds to a realistic, stable configuration, which is essential for understanding its properties and behavior. Techniques like quantum mechanical calculations are used to evaluate energy at each step, iteratively improving the structure until the optimal, lowest-energy geometry is achieved.