MPQC

MPQC
Written in C++, C and FORTRAN 77
Type Computational chemistry
License GNU General Public License
Website www.mpqc.org

MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program. 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.[1] It is available in Ubuntu and Debian.[2][3]

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.

See also

References

  1. ↑ Janssen, Curtis L.; Nielsen, Ida M. B. (2008). Parallel Computing in Quantum Chemistry. Boca Raton, FL: CRC Press. p. 5. ISBN 978-1-4200-5164-3.
  2. ↑ Ubuntu
  3. ↑ Debian
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