Difference between revisions of "Gaussian"

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[[Category:Computational Chemistry]]
[[Category:Computational chemistry]]
==General Info==
==General Info==

Revision as of 21:06, 15 June 2011

General Info

Gaussian is a widely used quantum chemistry software ...
An online manual [http] is available from the official website www.gaussian.com


Tips and Tricks

  • Converting checkpoint files from G03 format to G09 format:

G09 cannot read G03 checkpoint files, so if you wish to use a G03 checkpoint file as the starting point for a G09 calculation, you first need to convert the file to the G09 checkpoint file format. Fortunately, Gaussian provides a utility for this called c8609. To use it you simply write
$ c8609 g03_checkpoint_file.chk
NOTE that this utility overwrites the original file, so if you want to keep the original file then you need to make a copy first!

Post-processing scripts and utilities

  • Openbabel
  • cclib