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.

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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