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

Published: 15 December 2007| Version 1 | DOI: 10.17632/yrn2fbc3sw.1
Michael P. Barnett, Joseph F. Capitani


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)



Physical Chemistry, Molecular Physics, Computational Physics, Computer Algebra System, Computational Method, Publication