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cclib: A library for package‐independent computational chemistry algorithms
Abstract
There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package‐independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
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te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Metadata
- Authors
- O'boyle, N. M., Tenderholt, A. L., & Langner, K. M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2007-09-11
- Volume
- 29
- Issue
- 5
- Pages
- 839-845
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2106824077
- Cited by
- 6,175
- References
- 1
- FWCI
- 27.30
- Type
- journal article
- Language
- en
- Open access
- closed
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- O'boyle, N. M., Tenderholt, A. L., & Langner, K. M. (2008). cclib: A library for package‐independent computational chemistry algorithms. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.20823
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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