Massively parallel quantum chemistry

Massively Parallel Quantum Chemistry
Massively Parallel Quantum Chemistry
Release	2008; 18 years ago
Final release	4 / 24 September 2018; 7 years ago
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.mpqc.org

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.

References

↑ 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.