PySCF is a mature quantum chemistry framework that combines a high-level Python interface with performance-critical compiled code, making it suitable both for production calculations and for developing new electronic structure workflows.
It provides a broad range of computational chemistry functionality in a package that fits naturally into Python-based scripting, automation, and analysis.
This is free and open source software.
Key Features
- Supports Hartree-Fock, density functional theory, TDA/TDDFT, MP2, coupled-cluster, CI, CASCI/CASSCF, GW, RPA, and ADC methods.
- Works with both molecules and periodic systems, including k-point sampling for extended systems.
- Includes analytical nuclear gradients and Hessians for a wide range of electronic structure methods.
- Offers geometry optimisation together with solvent models such as PCM, ddCOSMO, ddPCM, and SMD.
- Provides relativistic methods, density fitting, orbital localisation, and extensive AO/MO integral functionality.
- Includes utilities for formats and workflows such as FCIDUMP, Molden, cube generation, Molpro XML, CHGCAR, TrexIO, and QCSchema.
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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