Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ Python CMake C Perl Roff Other
Latest commit af8133b Mar 26, 2017 @dgasmith dgasmith committed on GitHub Merge pull request #664 from hokru/patch-1
typo fix periodictable.py

README.md




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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++, Pybind11 exports many of the C++ classes into Python, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.