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Automatic generation of code for the evaluation of molecular integrals in quantum chemistry

Intception is a software package, written in Python (version 3), which automatically generates source code for the calculation of molecular integrals over Gaussian functions using recurrence relations. The primary aim of Intception is to accelerate the software implementation of new integral types required in quantum chemical calculations.

The software has very few prerequisites. You simply need Python 3 (3.3 or later preferred) and a C compiler which supports the C99 standard, such as GCC.

If you use Intception in your research, please cite J. C. Womack's PhD thesis:

J. C. Womack, "Evaluating Many-Electron Molecular Integrals for Quantum Chemistry", PhD, University of Bristol, Bristol, 2015 (DOI: 10.13140/RG.2.1.2485.3843).

Chapter 4 of this thesis describes the original design and implementation of Intception. The text contains detailed information regarding the structure of both the input and output of Intception, and it is recommended that users of the software read this. In addition, examples demonstrating how to generate integral evaluation source code and compile this are provided with the software.

Intception was originally conceived and developed by James C. Womack, under the supervision of Prof. F. R. Manby.

Intception is licensed under the GNU General Public License version 3 and comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions. See the LICENSE file associated with the software, or visit for more information.