Mpqc

MPQC is a computational chemistry software program. MPQC stands for "Massively Parallel Quantum Chemistry". Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS. It is 1) open source, 2) the design is object-oriented, and 3) it was created from the beginning as a parallel processing program. It provides implementations for a number of important methods for calculating electronic structure including Hartree-Fock, Moller-Plesset perturbation theory, Density Functional Theory and Auxilary Basis Set (ABS).

External link

*MPQC Homepage

 

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