Computer Physics Communications Program Library

Programs in Physics & Physical Chemistry



Manuscript Title: The MATHSCOUT Mathematica package to postprocess the output of other scientific programs
Authors: Michael P. Barnett, Joseph F. Capitani
Program title: msct.m
Catalogue identifier: ADZQ_v1_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 177(2007)944
Programming language: Mathematica.
Computer: Any computer running unix and Mathematica.
Operating system: Unix.
Supplementary material: The Development guide.
Keywords: scientific calculation, postprocessing, Gaussian calculations, Mathematica, parsing, typesetting.
PACS: 31.15.-p, 02.70.-c, 02.70.Wz, 07.05.Bx.
Classification: 4.14, 5, 16.1, 20.
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;
Solution method: Provision of mnemonic top-down parsing procedures, functional programming.
Running time: The complete extraction of data from a small basis density functional calculation on the water molecule, and from a larger basis density functional calculation on the zinc hydrate ion, that ran to 33 iterations, took 1 second and 23 seconds, respectively, on a Dell Poweredge 1750.