What Is Geometry Optimization In Computational Chemistry?

What Is Geometry Optimization In Computational Chemistry? -- Geometry optimization in computational chemistry is a fundamental process aimed at finding the most stable, lowest energy arrangement of atoms within a molecule or molecular system. This involves iteratively adjusting the atomic coordinates (bond lengths, angles, dihedral angles) until the net forces on all atoms are essentially zero, corresponding to a stationary point on the potential energy surface (PES). This point usually represents a local minimum, signifying a stable molecular structure. Computational methods, ranging from classical force fields to more accurate quantum mechanical approaches like Density Functional Theory (DFT) or ab initio methods, are employed to calculate the energy and forces at each step. The output is an optimized molecular geometry and its corresponding energy, which serves as a crucial starting point for subsequent calculations, such as predicting spectroscopic properties, reaction mechanisms, or thermodynamic parameters, as all these properties are highly dependent on the molecule's precise three-dimensional structure.


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