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Numerical atomic orbital module for PySCF

2021-02-27

  • Version 0.1

Warnings

PySCF NAO is no longer maintained, please use its successor PyNAO instead.

Install

  • Install to python site-package folder
pip install https://github.com/pyscf/nao
  • Install in a custom folder for development
git clone https://github.com/pyscf/nao /home/abc/local/path

# Set pyscf extended module path
echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

You can find more details of extended modules in the document extension modules