Difference between revisions of "Gaussian"
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==Tips and Tricks== | ==Tips and Tricks== | ||
| − | Converting checkpoint files from G03 format to G09 format:<Br> | + | *Converting checkpoint files from G03 format to G09 format:<Br> |
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 [http://www.gaussian.com/g_tech/g_ur/u_c8609.htm c8609]. To use it you simply write<Br> | 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 [http://www.gaussian.com/g_tech/g_ur/u_c8609.htm c8609]. To use it you simply write<Br> | ||
$ c8609 g03_checkpoint_file.chk<Br> | $ c8609 g03_checkpoint_file.chk<Br> | ||
Revision as of 13:16, 17 February 2011
General Info
Gaussian is a widely used quantum chemistry software ...
An online manual [http] is available from the official website www.gaussian.com
Examples
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
