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=== Notes on installed software === | === Notes on installed software === | ||
==== Applications ==== | |||
<span style="color:red">TO DO:</span> Add comments distinguishing these applications from one another. | |||
* [[Abinit]] | * [[Abinit]] | ||
* [http://www.cp2k.org/ CP2K] | * [http://www.cp2k.org/ CP2K] | ||
* [http://cpmd.org CPMD] | * [http://cpmd.org CPMD] | ||
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* [http://www.msg.chem.iastate.edu/gamess/index.html GAMESS-US] | * [http://www.msg.chem.iastate.edu/gamess/index.html GAMESS-US] | ||
* [[Gaussian]], available only at [[Graham]] | * [[Gaussian]], available only at [[Graham]] | ||
* [http://www.nwchem-sw.org NWChem] | * [http://www.nwchem-sw.org NWChem] | ||
* [[ORCA]] | * [[ORCA]] | ||
* [http://www.psicode.org/ PSI4] | * [http://www.psicode.org/ PSI4] | ||
* [[Quantum ESPRESSO]] | * [[Quantum ESPRESSO]] | ||
* [http://departments.icmab.es/leem/siesta SIESTA] | * [http://departments.icmab.es/leem/siesta SIESTA] | ||
* [[VASP]] | * [[VASP]] | ||
==== Libraries and tools ==== | |||
* [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.cmbi.ru.nl/molden/ Molden], a visualization tool for use in conjunction with GAMESS, Gaussian, & others. | |||
* [http://open3dqsar.sourceforge.net/?Home Open3DQSAR], a "tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields." | |||
* [http://openbabel.org 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." | |||
* [https://pcmsolver.readthedocs.org PCMSolver], a tool for code development related to the Polarizable Continuum Model. (Some applications listed above offer built-in capabilities related to the PCM.) | |||
* [https://github.com/atztogo/spglib Spglib], a code library for development relating to symmetries of crystals. | |||
For an automatically-generated list of versions installed on Compute Canada systems, see [[Available software]]. For an annotated list of software supported by the Biomolecular Simulation National Team, see [[Biomolecular simulation]]. | For an automatically-generated list of versions installed on Compute Canada systems, see [[Available software]]. For an annotated list of software supported by the Biomolecular Simulation National Team, see [[Biomolecular simulation]]. | ||