MPQC

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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

  • List of quantum chemistry and solid state physics software

References

  1. ↑ Janssen, Curtis L.; Nielsen, Isa 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

External links

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