software:gaussian:gaussian

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software:gaussian:gaussian [2018-03-01 13:15] – [Gaussian] sraskarsoftware:gaussian:gaussian [2023-06-27 10:40] – frey
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-====== Gaussian ====== 
  
-[[http://gaussian.com/products|Gaussian]] is a computer program for computational chemistry. 
- 
-To determine the available versions of Gaussian installed use 
- 
-<code> 
-$ vpkg_versions gaussian 
-</code> 
-===== Batch job ===== 
- 
-Templates for Grid Engine queue submission scripts are available for batch Gaussian jobs in ''/opt/templates/gridengine/gaussian''.  Copy and edit the template based on your job by following the usage described in ''g09.qs''. 
- 
-<note tip>It is a good idea to periodically check in ''/opt/templates/gridengine/gaussian'' on a specific cluster for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of Gaussian on that cluster.</note> 
  • software/gaussian/gaussian.txt
  • Last modified: 2023-06-27 10:41
  • by frey