ravenschade / psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

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

• Users' Website www.psicode.org

• Downloading and Installing Psi4 temporary: https://github.com/psi4/psi4/blob/master/CMakeLists.txt#L13-L102 (out-of-date https://github.com/psi4/psi4/wiki)

• Manual http://bit.ly/psi4manual (built nightly from master branch)

• Tutorial http://psicode.org/psi4manual/master/tutorial.html

• Forum http://forum.psicode.org

• Communication & Support http://psicode.org/psi4manual/master/introduction.html#technical-support

• Public Github https://github.com/psi4/psi4 (authoritative repository)

• Private Github https://github.com/psi4/psi4private (scheduled to become read-only mirror of public GitHub master)

• Travis CI build status

• Anaconda https://anaconda.org/psi4 (binary available for Linux ) instructions

• Interested Developers http://psicode.org/developers.php (welcome to fork psi4/psi4 or store private branches at psi4/psi4private)

• Sample Inputs http://www.psicode.org/psi4manual/master/testsuite.html (also in share/psi4/samples)

• Download Tarball https://github.com/psi4/psi4/releases

• Build Dashboard https://testboard.org/cdash/index.php?project=Psi

• YouTube Channel https://www.youtube.com/psitutorials