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cclib

cclib is an open-source Python library for parsing and interpreting output files from quantum chemistry codes. It focuses on extracting data from log files, providing a consistent interface for results (coordinates, orbitals, vibrational modes, TD‑DFT, etc.), <span>and</span> enabling interoperability with other open-source chemistry and visualization tools.

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Official site	https://github.com/cclib/cclib
Openness	★★★
License	BSD 3‑Clause License
Core Developers	Originally started by Noel O’Boyle, Adam Tenderholt, <span>and</span> Karol M. Langner, with ongoing community contributions.
Related Papers	N. M. O’Boyle, A. L. Tenderholt, K. M. Langner. J. Comput. Chem. 29(5), 839–845 (2008). E. Berquist et al. “cclib 2.0: An updated architecture for interoperable computational chemistry.” J. Chem. Phys. 161, 042501 (2024).
Other	cclib standardizes quantum chemistry output parsing across many codes, reducing boilerplate in downstream analysis workflows. Its core goal is to make log‑file data reusable <span>and</span> program‑agnostic so that algorithms, visualization, <span>and</span> ML pipelines can be built once <span>and</span> reused across software packages.