Computational chemistry

Computational chemistry is a branch of theoretical chemistry whose major goals are to create efficient mathematical approximations and computer programs that calculate the properties of molecules (such as total energy, dipole andquadrupole moment, vibrational frequencies, reactivity and other diverse spectroscopic quantitities and cross sections for collision of molecules with diverse atomic or subatomic projectiles) and to apply these programs to concrete chemical objects. The term is also sometimes used to cover the areas of overlap between computer science and chemistry.

Related Topics:
Theoretical chemistry - Approximation - Computer program - Molecule - Dipole - Quadrupole moment - Vibrational frequencies - Reactivity - Spectroscopic quantitities - Cross section - Collision - Computer science - Chemistry

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