MPQC

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.

Additional recommended knowledge

Correct Test Weight Handling Guide: 12 Practical Tips

Better weighing performance in 6 easy steps

Don't let static charges disrupt your weighing accuracy

MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree-Fock, Moller-Plesset perturbation theory (including its explicitly correlated linear R12 versions), and Density Functional Theory.

See also

• GAMESS
• GAUSSIAN
• MOLCAS
• MOLPRO
• Psi3
• Q-Chem