PYSCF Installation

PySCF is an open-source library for computational chemistry. In order for Qiskit’s chemistry module to interface PySCF and execute PySCF to extract the electronic structure information PySCF must be installed.

According to the PySCF installation instructions, the preferred installation method is via the pip package management system. Doing so, while in the Python virtual environment where Qiskit’s chemistry module is also installed, will automatically make PySCF available to Qiskit at run time.