Computational chemistry is a branch of chemistry that uses computer
simulation to assist in solving chemical problems. It uses methods of
theoretical chemistry, incorporated into efficient computer programs, to
calculate the structures and properties of molecules and solids. It is
necessary because, apart from relatively recent results concerning the hydrogen
molecular ion (dihydrogen cation, see references therein for more details), the
quantum many-body problem cannot be solved analytically, much less in closed
form. While computational results normally complement the information obtained
by chemical experiments, it can in some cases predict hitherto unobserved
chemical phenomena. It is widely used in the design of new drugs and materials.
Examples of such properties are structure (i.e., the expected positions
of the constituent atoms), absolute and relative (interaction) energies,
electronic charge density distributions, dipoles and higher multipole moments,
vibrational frequencies, reactivity, or other spectroscopic quantities, and
cross sections for collision with other particles.
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