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| software:gaussian:gaussian [2017-10-23 17:01] – created sraskar | software:gaussian:gaussian [2023-06-27 10:41] (current) – frey |
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| ====== Gaussian ====== | ====== Gaussian and GaussView ====== |
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| | [[http://gaussian.com/|Gaussian]] is general purpose computational chemistry software package. GaussView is a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot properties, animate vibrations, visualize computed spectra, etc.). |
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| | <WRAP center round important 60%> |
| | The University of Delaware owns a site license to Gaussian software. Only cluster accounts using a UDelNet Id are covered by that license and have access to the software described on this page and the cluster-specific pages for this software. |
| | </WRAP> |
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| [[http://gaussian.com/products|Gaussian]] is a computer program for computational chemistry. | |
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| To determine the available versions of Gaussian installed use | To determine the available versions of Gaussian installed use |
| <code> | <code> |
| $ vpkg_versions gaussian | $ vpkg_versions gaussian |
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| Available versions in package (* = default version): | |
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| [/opt/shared/valet/etc/gaussian.vpkg] | |
| gaussian Gaussian - Quantum Chemistry | |
| * g09 alias to gaussian/g09d01 | |
| g09d01 '09, Revision D01 | |
| </code> | </code> |
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| **Details by cluster** | To determine the available versions of Gaussview installed use |
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| * [[software:gaussian:Farber]] | <code> |
| ===== Batch job ===== | $ vpkg_versions gaussview |
| | </code> |
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| 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 important>You must load a version of Gaussian before Gaussview, and you should load the correct version of Gaussview according to the version of Gaussian you load. For example, if you want to use Gaussian version g16c01, then Gaussview 6.1.1 should be loaded by using the VALET command ''vpkg_require gaussian/g16c01 gaussview/6.1.1''</note> |
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| <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> | =====Details by cluster===== |
| | * [[software:gaussian:caviness| Caviness]] |
| | * [[software:gaussian:darwin| DARWIN]] |
| | * [[software:gaussian:farber| Farber]] |