Difference between revisions of "Gaussian"
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$ c8609 g03_checkpoint_file.chk<Br> | $ c8609 g03_checkpoint_file.chk<Br> | ||
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! | 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! | ||
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| + | ==Post-processing scripts and utilities== | ||
| + | * Openbabel | ||
| + | * cclib | ||
Revision as of 11:55, 25 November 2010
General Info
Gaussian is by and large the "Gold standard" of quantum chemical software ... yada yada yada.
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
