xwang862 / psi4

Psi4: Open-Source Quantum Chemistry

• Users' Website www.psicode.org

• Downloading and Installing Psi4 https://github.com/psi4/psi4public/wiki

• Manual http://bit.ly/psi4manual (Moved June 2015!, built nightly from master branch)

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

• Forum http://forum.psicode.org

• Public Github https://github.com/psi4/psi4public (regularly synched from private github master)

• Private Github https://github.com/psi4/psi4

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

• Interested Developers http://psicode.org/developers.php (welcome to fork psi4/psi4public or store private branches at psi4/psi4)

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

• Download Tarball http://sourceforge.net/projects/psicode/

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

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.