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Computational chemistry: Difference between revisions
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[https://en.wikipedia.org/wiki/Computational_chemistry 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. | [https://en.wikipedia.org/wiki/Computational_chemistry 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. | ||
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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. [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/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are yet faster but yet more narrowly applicable. | 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. [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/Molecular_mechanics Molecular mechanics] methods, based on classical mechanics instead of quantum mechanics, are yet faster but yet more narrowly applicable. | ||
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Molecular mechanics methods are nevertheless extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a discussion of the resources relevant to this area of research. The remainder of this page is intended as a survey of the resources available for high-accuracy computational chemistry, but bear in mind that the distinction is artificial and many tools are applicable to both biological and non-biological systems. | Molecular mechanics methods are nevertheless extremely useful in the study of biological systems. Please see the [[Biomolecular simulation]] page for a discussion of the resources relevant to this area of research. The remainder of this page is intended as a survey of the resources available for high-accuracy computational chemistry, 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 === | === Notes on installed software === <!--T:4--> | ||
==== Applications ==== | ==== Applications ==== <!--T:5--> | ||
Follow the link to read about the capabilities of any of the following packages: | Follow the link to read about the capabilities of any of the following packages: | ||
* [https://www.abinit.org/ Abinit] | * [https://www.abinit.org/ Abinit] | ||
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* [[VASP]] | * [[VASP]] | ||
==== Libraries and tools ==== | ==== Libraries and tools ==== <!--T:6--> | ||
* [https://github.com/SebWouters/CheMPS2 CheMPS2], a "library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry." | * [https://github.com/SebWouters/CheMPS2 CheMPS2], a "library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry." | ||
* [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a code library of density-functional models. | * [http://www.tddft.org/programs/octopus/wiki/index.php/Libxc Libxc], a code library of density-functional models. | ||