Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] adzq_v1_0.tar.gz(1757 Kbytes) | ||
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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_0Distribution 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. |

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