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Computational chemistry: Difference between revisions
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*[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. | ||
*[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/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. | *[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. | ||
Molecular mechanics methods are extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a list of the resources relevant to this area of research, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. | |||
=== Notes on installed software === <!--T:4--> | === Notes on installed software === <!--T:4--> | ||
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Following is a survey of the resources available for high-accuracy computational chemistry | Following is a survey of the resources available for high-accuracy computational chemistry. | ||
==== Applications ==== <!--T:5--> | ==== Applications ==== <!--T:5--> | ||
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An automatically generated list of versions installed on Compute Canada systems can be found | An automatically generated list of versions installed on Compute Canada systems can be found on [[Available software]]. | ||
==== Libraries and tools ==== <!--T:7--> | ==== Libraries and tools ==== <!--T:7--> | ||