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.
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Users' Website www.psicode.org
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Downloading and Installing Psi4 http://psicode.org/psi4manual/master/build_faq.html (for the CMake adept, see CMakeLists.txt
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Manual http://bit.ly/psi4manual (built nightly from master branch)
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Forum http://forum.psicode.org
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Communication & Support http://psicode.org/psi4manual/master/introduction.html#technical-support
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Public Github https://github.com/psi4/psi4 (authoritative repository)
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Travis CI build status
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Anaconda https://anaconda.org/psi4 (binary available for Linux and Mac
) instructions
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CodeCov Test case coverage for quicktests.
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Interested Developers http://psicode.org/developers.php (welcome to fork psi4/psi4)
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Sample Inputs http://www.psicode.org/psi4manual/master/testsuite.html (also in share/psi4/samples)
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Download Tarball https://github.com/psi4/psi4/releases
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Build Dashboard https://testboard.org/cdash/index.php?project=Psi
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YouTube Channel https://www.youtube.com/psitutorials
