PyScf - BNNLab/BN_Group_Wiki GitHub Wiki

What is is?

pyscf is a Python package which enable molecular modelling in a Python workflow. This is potentially very powerful in full Python workflow, and allows us to circumvent commercial packages such as Gaussian on HPCs. It is still be further developed, but is quite matured and has been benchmarked against commercial packages.

Installation

The full instructions for installation on AIRE can be found here: https://pyscf.org/install.html

However, our preferred method is using conda:

conda install -c pyscf pyscf

How to use

The full information and a Quick Start guide can be found at https://pyscf.org/quickstart.html. There are many examples on the dedicated GitHub at https://github.com/pyscf/pyscf/tree/master/examples.