Somayeh edited MPQC_Massively_Parallel_Quantum_Chemistry__.tex  over 8 years ago

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MPQC (Massively Parallel Quantum Chemistry Program) (massively parallel quantum chemistry program)  is a quantum chemical software that offers many features including closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients, closed shell, unrestricted and general restricted open shell density functional theory energies and gradients, second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies and many more.