- Users' Website www.psicode.org
- Getting Started https://github.com/psi4/psi4public/wiki
- Manual http://psicode.org/psi4manual/master/index.html (Moved June 2015!, built nightly from master branch)
- Downloading and Installing Psi4 https://github.com/psi4/psi4public/wiki
- 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)
- Interested Developers http://psicode.org/developers.php (welcome to fork psi4/psi4public or store private branches at psi4/psi4)
- Sample Inputs http://sirius.chem.vt.edu/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.