| Written in | C++, C and FORTRAN 77 |
|---|---|
| Type | Computational chemistry |
| License | GNU General Public License |
| Website | www |
Massively Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program.[1] Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program.[2] It is available in Ubuntu and Debian.[3][4]
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory.
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Computational chemistry software
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| Cheminformatics |
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| Chemical kinetics |
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| Molecular modelling and visualization | List of molecular graphics systems
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| Molecular docking | List of protein-ligand docking software
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| Molecular dynamics |
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| Quantum chemistry | List of quantum chemistry and solid-state physics software
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| Skeletal structure drawing |
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| Others |
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