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Computational chemistry: Difference between revisions
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Most computer programs in the field offer a large number of methods which | Most computer programs in the field offer a large number of methods, which can be broadly grouped in terms of the trade-off between accuracy, applicability, and cost. | ||
*[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 in terms of CPU time; they are therefore mostly applied to systems with a small number of particules. | *[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 in terms of CPU time; they are therefore mostly applied to systems with a small number of particules. | ||
*[https://en.wikipedia.org/wiki/Semi-empirical_quantum_chemistry_method 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/Semi-empirical_quantum_chemistry_method Semi-empirical] methods give accurate results for a narrower range of cases, but are also typically much faster than ''ab initio'' methods. | ||