computational chemistry

C60 molecule with isosurface of ground-state electron density as calculated with density functional theoryComputational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. Computational chemists typically focus on developing and applying computer programs and methodologies to specific chemical questions.

The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. Computational results may complement information obtained by chemical experiments or predict unobserved chemical phenomena.