The MATHSCOUT Mathematica package to postprocess the output of other scientific programs

Abstract mathscout is a mathematica^1 1mathematica is a registered trademark of Wolfram Research Inc. package to postprocess the output of other programs for scientific calculations. We wrote mathscout to import data from a major program for ab initio computational chemistry into mathematica, so that we could postprocess the chemical results. It can be used to import the output of many other packages that are used, e.g. in molecular dynamics, crystallography, spectroscopic analysis, metabolic and phys... Title of program: msct.m Catalogue Id: ADZQ_v1_0 Nature of problem Import data from output files of scientific computing packages, such as Gaussian, into Mathematica for symbolic calculation and production of publication quality tables and plots; Versions of this program held in the CPC repository in Mendeley Data ADZQ_v1_0; msct.m; 10.1016/j.cpc.2007.07.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)**摘要** mathscout是一款面向Mathematica（Mathematica）的科学计算后处理工具包，注：Mathematica为Wolfram Research公司的注册商标。我们开发该工具包的初衷是将一款主流从头算（ab initio）计算化学程序的输出数据导入Mathematica中，以实现化学计算结果的后处理。此外，mathscout还可用于导入诸多其他常用科学计算包的输出结果，例如分子动力学、晶体学、光谱分析、代谢组学及物理（原文此处未完整）相关领域的程序包。 程序名称：msct.m 目录编号：ADZQ_v1_0 程序功能：将高斯（Gaussian）等科学计算程序的输出文件中的数据导入Mathematica，以进行符号计算并生成符合出版质量的表格与绘图； 该程序在Mendeley数据平台的CPC库中的存档版本为：ADZQ_v1_0；msct.m；10.1016/j.cpc.2007.07.009 本程序源自贝尔法斯特女王大学维护的CPC程序库（1969-2019年）