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Old repo of PSI4 that I did some parallel work in.

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kannon92/psi4_old_parallel

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Psi4: Open-Source Quantum Chemistry

Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or on multi-core machines.

With computationally demanding portions written in C++, Boost exports of many C++ classes into Python, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.

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Old repo of PSI4 that I did some parallel work in.

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