cclib: A library for package-independent computational chemistry algorithms

✍ Scribed by Noel M. O'boyle; Adam L. Tenderholt; Karol M. Langner

• Book ID: 102303961
• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 158 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20823

✦ Synopsis

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