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Ab initio engines

General information

Code homepage: https://pyscf.org

Full documentation: https://pyscf.org/user.html

Source code: https://github.com/pyscf/pyscf

Detailed information

Short description: The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules powered by Python. The package provides a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development. PySCF can be used to simulate the properties of molecules, crystals, and custom Hamiltonians using mean-field and post-mean-field methods. To ensure ease of extensibility, almost all of the features in PySCF are implemented in Python, while computationally critical parts are implemented and optimized in C.