![]() ![]() Ab initio methods are based entirely on quantum mechanics and basic physical constants. ![]() Computational chemistry methods range from very approximate to highly accurate the latter is usually feasible for small systems only. That system can be a molecule, a group of molecules, or a solid. In all cases, the computer time and other resources (such as memory and disk space) increase quickly with the size of the system being studied. The methods used cover both static and dynamic situations. ![]() It is widely used in the design of new drugs and materials.Įxamples 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. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is essential 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. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. ![]()
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