cclib: A library for package-independent computational chemistry algorithms. 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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References in zbMATH (referenced in 2 articles )
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- Choi, Sou-Cheng T.; Saunders, Michael A.: Algorithm 937: MINRES-QLP for symmetric and Hermitian linear equations and least-squares problems (2014)
- O’boyle, Noel M.; Tenderholt, Adam L.; Langner, Karol M.: Cclib: A library for package-independent computational chemistry algorithms. (2008)