A branch of chemistry concerned with the prediction or simulation of chemical properties, structures, or processes using numerical techniques.
A computer method used to design molecules.
A branch of theoretical chemistry with the goal of creating computer programs to calculate the properties of molecules (such as total energy, dipole moment, and vibrational frequencies) and to apply these programs to concrete chemical objects.
Computational chemistry is a branch of chemistry that uses the results of theoretical chemistry incorporated into efficient computer programs to calculate the structures and properties of molecules and solids, applying these programs to real chemical problems. Examples of such properties are structure (i.e. the expected positions of the constituent atoms), energy and interaction energy, charges, dipoles and higher multipole moments, vibrational frequencies, reactivity or other spectroscopic quantities, and cross sections for collision with other particles. The term computational chemistry is also sometimes used to cover any of the areas of science that overlap between computer science and chemistry.