PySCF (Python-based Simulations of Chemistry Framework) is a computational chemistry framework that provides a Python interface to a broad range of electronic-structure methods. It combines accessible scripting facilities with computationally intensive routines implemented in compiled libraries.
The software supports calculations on isolated molecules and periodic systems, making it useful for computational chemistry, materials science and electronic-structure research. Its modular design allows different theoretical methods to be combined into workflows without requiring researchers to develop separate programs for every calculation.
PySCF is particularly attractive to researchers who want to extend existing algorithms or experiment with new methods. Python scripts can access molecular integrals, wavefunctions, orbital information and intermediate numerical results, providing considerable flexibility for scientific development.
The framework also integrates with the wider Python scientific ecosystem, allowing calculations to be automated, analysed and incorporated into larger research applications.
This is free and open source software.
Key Features
- Supports restricted, unrestricted and generalised Hartree-Fock calculations.
- Provides density-functional theory with numerous exchange-correlation functionals.
- Includes MP2, coupled-cluster and configuration interaction methods.
- Supports multiconfigurational methods including CASCI and CASSCF.
- Provides excited-state calculations using TDA, TDDFT and ADC methods.
- Supports GW and random phase approximation calculations.
- Handles periodic electronic-structure calculations with k-point sampling.
- Calculates analytical nuclear gradients and Hessians for supported methods.
- Provides geometry optimisation and implicit solvation models.
- Includes relativistic electronic-structure methods and orbital localisation tools.
- Supports density fitting and direct access to atomic and molecular orbital integrals.
- Provides interfaces for external quantum chemistry methods and specialised extensions.
- Supports bibliographic and scientific data formats including FCIDUMP, Molden and cube files.
- Cross-platform support – runs on Linux and macOS.
Website: github.com/pyscf/pyscf
Support:
Developer: Qiming Sun and the PySCF Developers
License: Apache License 2.0
PySCF is written in Python. Learn Python with our recommended free books and free tutorials.
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Read our verdict in the software roundup.
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