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.