= Computational chemistry
<Computational chemistry> uses numerical models to predict or interpret chemical structure, energetics and dynamics. Electronic calculations may approximate the <Schrödinger equation> through <Hartree-Fock theory> or <density functional theory>; molecular simulations can instead evolve nuclei using an approximate potential.
A geometry optimization searches for a stationary point on a <potential energy surface>, while a vibration calculation examines its local curvature. These are different tasks: a converged numerical solution need not be an accurate physical prediction, and a stationary structure need not be the global <energy> minimum. Method, basis, environment and uncertainty therefore belong with a reported computed result.
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