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 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--> | ||
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* [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]] | ||
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* [[VASP]] | * [[VASP]] | ||
==== Libraries and tools ==== <!--T: | The automatically generated list of versions installed on Compute Canada systems can be found in [[Available software]]. | ||
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==== 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. | ||
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* [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> | ||
Revision as of 21:46, 17 January 2018
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.
Computational chemistry methods range from highly accurate to very approximate.
- 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.
- Density functional methods may be thought of as a compromise in cost between ab initio and semi-empirical methods.
- 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.
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
Applications
Follow the link to read about the capabilities of any of the following packages:
- Abinit
- CP2K
- CPMD
- deMon
- GAMESS-US
- Gaussian (on Graham only)
- NWChem
- ORCA
- PSI4
- Quantum ESPRESSO
- SIESTA
- VASP
The automatically generated list of versions installed on Compute Canada systems can be found in Available software.
Libraries and tools
- CheMPS2, a "library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry."
- Libxc, a code library of density-functional models.
- Molden, a visualization tool for use in conjunction with GAMESS, Gaussian, & others.
- Open3DQSAR, a "tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields."
- OpenBabel, a set of tools to enable one "to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas."
- PCMSolver, a tool for code development related to the Polarizable Continuum Model. (Some applications listed above offer built-in capabilities related to the PCM.)
- Spglib, a code library for development relating to symmetries of crystals.