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[Licence| Download | New Version Template] adzq_v1_0.tar.gz(1757 Kbytes)
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.