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Ab Initio Quantum Chemistry – an open-source electronic structure package in C++ driven by Python

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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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Ab Initio Quantum Chemistry – an open-source electronic structure package in C++ driven by Python

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  • C++ 65.3%
  • Python 22.6%
  • Fortran 6.2%
  • C 3.6%
  • CMake 1.0%
  • SourcePawn 0.7%
  • Other 0.6%