9. Python Package

9.1. PySCF

Version 1.7.6 and version 2.1.1 are currently available.

The following describes the installation procedure for version 1.7.6.

# If h5py>=3.3 is installed, uninstall it first.
# pip uninstall h5py

pip install "h5py<3.3" pyscf==1.7.6
# As h5py is a source installation, the first installation takes about 10 minutes.

# If you use dftd3, install pyscf-dftd3 additionally.
# (Install it after pyscf has been installed.)
pip install pyscf-dftd3

For version2.1.1, use Python3.9～3.11.