Gaussian

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Oliver Stueker edited this page May 5, 2015 · 2 revisions

 * **Homepage:** [[http://www.gaussian.com]]
 * **Contact:** TBC

Datafiles structure

 * [[Gaussian.inp]]
 * [[Gaussian.punch]]
 * [[Gaussian.log]]

Example files

 * [[Pablo_Echenique's_dataset]]
 * [[http://neptuno.unizar.es/files/public/datasets/isaias_gaussian/|Isaias Lans' dataset]]
 * [[http://neptuno.unizar.es/files/public/datasets/Tamas_gaussian_files/|Tamás Beke's dataset]]

Existing parsers

 * good support in [[http://cclib.sourceforge.net|cclib]] (Python)
 * some support in [[http://openbabel.org/|OpenBabel]] (C++)