Abstract
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
Keywords
Computer scienceAlgorithmParsingRepresentation (politics)Variety (cybernetics)Data structureTheoretical computer scienceComputational scienceProgramming languageArtificial intelligence
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Publication Info
- Year
- 2007
- Type
- article
- Volume
- 29
- Issue
- 5
- Pages
- 839-845
- Citations
- 5845
- Access
- Closed
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Cite This
Noel M. O’Boyle,
Adam L. Tenderholt,
Karol M. Langner
(2007).
cclib: A library for package‐independent computational chemistry algorithms.
Journal of Computational Chemistry
, 29
(5)
, 839-845.
https://doi.org/10.1002/jcc.20823
Identifiers
- DOI
- 10.1002/jcc.20823