Difference between revisions of "Gaussian"

From SNIC Documentation
Jump to: navigation, search
(Tips and Tricks)
Line 9: Line 9:
 
$ 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!
 +
 +
==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