Computational chemistry: Difference between revisions

Computational chemistry methods range from highly accurate to very approximate. [https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods ''Ab initio''] methods, based entirely on first principles, tend to be broadly applicable but very costly. Semi-empirical methods give accurate results for a narrower range of cases, but are also typically much faster than ''ab initio'' methods. [https://en.wikipedia.org/wiki/Density_functional_theory Density functional] methods may be thought of as a compromise in cost between ''ab initio'' and semi-empirical methods. [https://en.wikipedia.org/wiki/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are yet faster but yet more narrowly applicable.