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MATHSCOUT Background and Tutorial Michael P. Barnetta
 

Summary: MATHSCOUT Background and Tutorial
Michael P. Barnetta
and Joseph F. Capitanib
a
Meadow Lakes, Hightstown, NJ 08520,
b
Joined Departments of Chemistry and Biochemistry,
Manhattan College/The College of Mount Saint Vincent,
Riverdale, NY 10471
May 28, 2007
Abstract
mathscout is a mathematica
package to postprocess the output of other pro-
grams 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 physiological modeling, meteorology and other areas of envi-
ronmental science, cosmology and particle physics. mathscout assigns a name to each
table and non-tabular datum that it extracts. This name is constructed mechanically

  

Source: Allen, L.C.- Department of Chemistry, Princeton University

 

Collections: Chemistry