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Package for quantum chemistry applications

Project description

PennyLane-Qchem is a PennyLane package that provides tools to generate and decompose the many-electron Hamiltonian of a molecular system. Once generated, the Hamiltonian can be used to perform quantum chemistry simulations in PennyLane.

See the documentation for more details.


  • Focused on near-term hardware. Currently written to be used with Variational Quantum Eigensolver (VQE) algorithms to estimate the ground state energy of molecules using quantum simulators and/or near-term quantum computers.
  • Standardized input data. As most of the electronic structure packages, PennLane-Qchem just requires the atomic structure of the molecule to be simulated, its net charge, the spin-multiplicity of the ground state and the atomic basis set used to solve the meanfield electronic structure problem.
  • Low barrier to entry. Designed to require little prior knowledge of quantum computing from the user. It’s our job to know how to encode problems into quantum hardware!
  • Integration. PennyLane-Qchem makes use of OpenFermion and the electronic structure package plugins OpenFermion-Psi4 and OpenFermion-PySCF.


PennyLane-Qchem requires Python version 3.5 and above, and the following dependencies:

  • pySCF and OpenFermion-PySCF >= 0.4

  • (optional) Psi4 and OpenFermion-Psi4 >= 0.4

    The easiest way to install Psi4 is via Ananconda:

    conda install psi4 psi4-rt -c psi4
  • OpenFermion >= 0.10

  • Open Babel (optional)

    Open Babel can be installed using apt if on Ubuntu/Debian:

    sudo apt install openbabel

    or using Anaconda:

    conda install -c conda-forge openbabel

Once the requirements are installed, PennyLane-Qchem can be installed using pip:

pip install pennylane-qchem

Once installed, it is available via

from pennylane import qchem

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