Quantum chemistry with Python

Primarily Python

Easy to read and write, for quick development with fewer mistakes.

Fast

Uses NumPy, SciPy, and custom C/C++ code.

Free and open-source

Accessible and community-driven. Distributed on GitHub under the Apache-2.0 license.

Modular

Easily integrated into complex workflows or other software packages.

Comprehensive

Extensive collection of electronic structure methods, for molecules and periodic solids.

Extensible

See the list of Extensions to PySCF.