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Home — PySCF Skip to content PySCF 2.4 Home Type to start searching PySCF The Python-based Simulations of Chemistry Framework Home Install Quickstart User Guide Developer Guide API About PySCF 2.4 PySCF Install PySCF Advanced build options Install PySCF extensions Troubleshooting Quickstart User Guide Developer Guide API About Show Source Home ¶ 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...
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