O'Boyle Noel M, Tenderholt Adam L, Langner Karol M
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom.
J Comput Chem. 2008 Apr 15;29(5):839-45. doi: 10.1002/jcc.20823.
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.
现在有各种各样用于电子结构计算的软件包，每个软件包在实现的算法和输出格式上都有所不同。许多计算化学算法仅特定软件包的用户可用，尽管这些算法通常适用于任何软件包的计算结果。在这里，我们展示了cclib，一个用于开发独立于软件包的计算化学算法的平台。多个电子结构软件包的多个版本的文件会被自动检测、解析，提取的信息会被转换为标准的内部表示形式。作为原理验证，已经实现了一些布居分析算法。此外，cclib目前用作两个分析输出文件的GUI应用程序（PyMOlyze和GaussSum）的输入过滤器。
