rsnt_translations
53,823
edits
Computational chemistry: Difference between revisions
Jump to navigation
Jump to search
no edit summary
No edit summary |
No edit summary |
||
| Line 10: | Line 10: | ||
*[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 nevertheless extremely useful in the study of biological systems. | ||
<!--T:3--> | <!--T:3--> | ||
Please see the [[Biomolecular simulation]] page for a discussion on 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 === <!--T:4--> | === Notes on installed software === <!--T:4--> | ||
| Line 24: | Line 24: | ||
* [http://www.demon-software.com/public_html/program.html deMon] | * [http://www.demon-software.com/public_html/program.html deMon] | ||
* [http://www.msg.chem.iastate.edu/gamess/index.html GAMESS-US] | * [http://www.msg.chem.iastate.edu/gamess/index.html GAMESS-US] | ||
* [[Gaussian]] | * [[Gaussian]] (on Graham only) | ||
* [http://www.nwchem-sw.org NWChem] | * [http://www.nwchem-sw.org NWChem] | ||
* [[ORCA]] | * [[ORCA]] | ||
| Line 32: | Line 32: | ||
* [[VASP]] | * [[VASP]] | ||
==== Libraries and tools ==== <!--T: | The automatically generated list of versions installed on Compute Canada systems can be found in [[Available software]]. | ||
<!--T:6--> | |||
==== Libraries and tools ==== <!--T:7--> | |||
* [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. | ||
| Line 41: | Line 44: | ||
* [https://github.com/atztogo/spglib Spglib], a code library for development relating to symmetries of crystals. | * [https://github.com/atztogo/spglib Spglib], a code library for development relating to symmetries of crystals. | ||
</translate> | </translate> | ||