mpqcover3

Mpqc overview the massively parallel quantum chemistry program (mpqc) computes the properties of molecules, ab initio, on a wide variety of computer architectures. mpqc can compute closed shell and general restricted open-shell hartree-fock energies and gradients, second order open-shell perturbation theory (opt2[2]) and z-averaged perturbation theory (zapt2) energies, and second order closed shell moeller-plesset perturbation theory energies and gradients. it also includes methods for optimizing molecules in either cartesian or internal coordinates. mpqc is designed using object-oriented programming techniques and implemented in the c++ programming language.