Massively parallel quantum chemistry

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Written inC++, C and FORTRAN 77
TypeComputational chemistry
LicenseGNU General Public License

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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  1. ^ Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. doi:10.1016/j.jmgm.2016.07.008. ISSN 1093-3263. PMC 5037051. PMID 27631126.
  2. ^ Janssen, Curtis L.; Nielsen, Ida M. B. (2008). Parallel Computing in Quantum Chemistry. Boca Raton, Florida: CRC Press. pp. 5. ISBN 978-1-4200-5164-3.
  3. ^ "Ubuntu – Package Search Results -- mpqc". Retrieved 2017-08-08.
  4. ^ "Debian -- Package Search Results -- mpqc". Retrieved 2017-08-08.

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