Massively parallel quantum chemistry
| Massively Parallel Quantum Chemistry | |
|---|---|
| Release | 2008 |
| Final release | 4
/ 24 September 2018 |
| Written in | C++, C, FORTRAN 77 |
| Operating system | Linux: Debian, Ubuntu |
| Platform | x86-64 |
| Available in | English |
| 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: The design is object-oriented, and created for parallel computing from the start.[2] It is available for two Linux distributions: Debian and Ubuntu.[3][4] It is free and open-source software with a GNU General Public License.
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock method, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory.
See also
[edit]
References
[edit]- ^ 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.
- ^ 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.
- ^ "Package Search Results: mpqc". Ubuntu.org. Retrieved 2017-08-08.
- ^ "Package Search Results: mpqc". Debian.org. Retrieved 2017-08-08.
External links
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