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The Open Computational Chemistry (OCC) library is a free and open-source collection of tools and algorithms for computational chemistry written in modern C++. Its current capabilities include a variety of computational tasks, including quantum chemistry calculations in the Self Consistent Field paradigm such as Hartree-Fock and Density Functional Theory.

OCC is released under the GNU General Public License, which means that it can be freely used, modified, and distributed by anyone. It's designed to be modular wherever possible, facilitating users and developers to easily add new features and algorithms to the library.

Getting started

The best place to start if you're interested in using the command line program is the tutorial.

Some more details can be found in the command line interface page.