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Computational chemistry is a branch of chemistry that incorporates the results of theoretical chemistry into computer programs to calculate the structures and properties of molecules and solids. Various methods can be used to calculate properties such as structure, energy and other thermodynamic properties, electronic charge distribution, dipole and higher multipole moments, vibrational frequencies and other spectroscopic quantities, and reactivity.
Computational chemistry methods range from highly accurate to very approximate; highly accurate methods such as the ab initio electronic structure methods are based entirely on theory from first principles. The less accurate methods are normally called empirical or semi-empirical which employ experimental results, often from acceptable models of atoms or related molecules, to approximate some elements of the underlying theory. Methods in Category
- Ab initio methods
- Density Functional methods
- Semi-empirical and empirical methods
- Molecular mechanics
- Molecular dynamics
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