Software:Massively parallel quantum chemistry

From HandWiki
Massively parallel quantum chemistry
Written inC++, C and FORTRAN 77
TypeComputational chemistry
LicenseGNU General Public License
Websitewww.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: 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.

See also

  • List of quantum chemistry and solid state physics software

References

External links