cclib: A library for package-independent computational chemistry algorithms
cclib: A library for package-independent computational chemistry algorithms
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DOI：
10.1002/jcc.20823
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发表时间：
2008-04-15
影响因子：
3
通讯作者：
Langner, Karol M.
中科院分区：
文献类型：
--
作者：
O'Boyle, Noel M.;Tenderholt, Adam L.;Langner, Karol M.
现在有各种各样的电子结构计算包，每个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对特定包的用户可用，尽管它们通常适用于任何包的计算结果。在这里，我们提出了cclib，一个开发独立于包的计算化学算法的平台。自动检测、解析来自多个电子结构包的多个版本的文件，并将提取的信息转换为标准的内部表示。一些人口分析算法已经实现，作为原理的证明。此外，cclib目前被用作两个GUI应用程序的输入过滤器，用于分析输出文件：PyMOlyze和GaussSum。(c) 2007 Wiley期刊公司
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. (c) 2007 Wiley Periodicals, Inc.