pyscf

What it is and what it does

PySCF is a Python framework for simulating quantum chemistry and computing electronic structure properties of molecules. It provides implementations of core quantum chemistry methods including Hartree-Fock, density functional theory, and post-Hartree-Fock approaches, allowing researchers to model molecular systems and extract properties like energies, densities, and response functions. The package depends on numpy, scipy, h5py, setuptools, and psutil for numerical computation, data I/O, and system resource management.

The framework is designed for both research and educational use, with a modular architecture that allows users to combine different computational methods. Extensions are available as separate packages for specialized methods. Installation is straightforward via pip with prebuilt wheels for macOS and Linux, though compilation from source requires a C compiler. The project maintains active development with regular releases and a documented API.

Use it for:

• Computing ground-state and excited-state energies of molecules using various quantum chemistry methods
• Developing and testing new electronic structure algorithms by leveraging PySCF's modular structure and Python interface
• Performing density functional theory calculations for molecular property prediction in research workflows
• Educational demonstrations of quantum chemistry concepts and computational methods in academic settings
• Integrating quantum chemistry calculations into larger computational pipelines for materials or drug discovery

Worth the install?

AI-flagged interpretation of the facts on this page — verify before relying

PySCF is a Python framework for quantum chemistry simulations, providing tools to model molecular systems and compute electronic structure properties using methods like Hartree-Fock, density functional theory, and post-Hartree-Fock approaches.

Yes, if you need quantum chemistry simulations in Python. PySCF is actively maintained, has no known vulnerabilities, carries a permissive license, and offers a comprehensive framework for electronic structure calculations. Medium install friction is manageable for most platforms via prebuilt wheels. Not suitable if you need only classical molecular dynamics or if your target molecules are extremely large.

Install

pyscf on PyPI

pip install pyscf

uv add pyscf

poetry add pyscf

Installing pyscf

Before you install

Medium install friction due to compiled C components and multiple platform wheels (macOS x86_64/arm64, Linux aarch64/x86_64). Active maintenance with a release 27 days old and recent commits; 1650 repository stars indicate established community use.

License in practice

Apache-2.0 permissive license allows commercial and private use with minimal restrictions; suitable for research, academic, and commercial applications.

Quickstart

pip install pyscf

import pyscf
mol = pyscf.M(atom='H 0 0 0; H 0 0 1', basis='sto-3g')
mf = mol.RHF().run()

Requires C compiler and development headers for building from source; prebuilt wheels available for common platforms. Supports Python 3.7 through 3.14.

Verify before relying

• Whether pyscf-forge and optional extensions (dispersion, dmrgscf, fciqmc, etc.) are maintained at the same cadence as the base package
• Performance characteristics and scalability limits for large molecular systems
• Specific external library requirements for density functional evaluation (Libxc, XCFun) beyond the listed runtime dependencies

Package facts

Evidence: pyscf-2.14.0-py3-none-macosx_10_9_x86_64.whl; pyscf-2.14.0-py3-none-macosx_11_0_arm64.whl; pyscf-2.14.0-py3-none-manylinux2014_aarch64.manylinux_2_17_aarch64.whl; pyscf-2.14.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

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