PySCF is an open-source collection of electronic structure modules powered by Python. The package aims to provide a simple, lightweight, and efficient platform for quantum chemistry calculations and methodology development.
currently v.1.6.4
Get StartedThis year, PySCF will celebrate the 5th anniversary of its first commit. In this short period, PySCF has changed from being a single-group code to one relied on daily by over 100 research teams in academia and industry across the world. The PySCF paper was one of the 10 most downloaded articles in WIREs Computational Molecular Science in 2018!
Today we are excited to announce a new model for managing the future development and directions of the code. This responsibility will now fall to the PySCF board of directors. The initial board members will be:
The aims of the board will be to:
Stay tuned for more updates soon on our new activities!
PySCF can be installed via pip, conda, or cloned from the GitHub repository.
$ pip install pyscf
$ conda install pyscf
$ git clone https://github.com/pyscf/pyscf.git
PySCF is open source and distributed under the Apache License v2.0. Contributions are welcome through pull requests on the GitHub repository.
PySCF is written mostly in Python, which makes it easy to use, read, and modify. Only computationally critical tasks are implemented in heavily optimized C routines.
PySCF supports multi-threading through
numpy's BLAS and LAPACK libraries and supports distributed parallelism
through the mpi4pyscf package.
With mpi4pyscf, a canonical HF calculation with 30,000 AOs on
2,000 cores can be performed in less than two hours.
Learn more about mpi4pyscf
PySCF can perform calculations using Hartree-Fock,
DFT, perturbation theory, configuration interaction (including full CI),
coupled-cluster theory, MCSCF, and NEVPT2. Other available features include
density-fitting and support for periodic calculations with Brillouin zone sampling.
Read the docs to find out more
Recent papers using PySCF can be found on Google Scholar.