#Gaussian software job install#

To test the installation pick a test input file out of the tests/com subdirectory of the program directory. But my jobs are not getting converged within 24 hours of walltime. It also warns the user if they are not in the Unix group 'gaussian09', as they will not be able to use the software. I am working on some organic molecules and performing simulations with the help of Gaussian software. The gaussian modulefile is mildly interesting in that it works out the correct per-user scratch directory. They are GAUSS_EXEDIR, GAUSS_SCRDIR, and g09root.

#Gaussian software job install#

It is necessary to have certain environment variables set for Gaussian to run (and on my system they didn't quite match the ones in the install instructions). I followed the installation instructions by translating them into bash. If a new research group contributes to the cost of media, add their '-users' group to the gaussian09 group in AD. New users are supposed to be added automatically. Some of the clusters have the group locally. For use within the department of Chemistry please see Gaussview.Р”Р„ccess to Gaussian 09 is restricted by a nested group which is stored in Admitto for most machines. The University also has a site licence for Gaussview 5 and 6 for Linux and Mac. Within the Department of Chemistry this is available to groups who helped fund it. The University also has a site licence for Gaussian 16 for Linux.

See the Gaussian 03 documentation for details. Within the Department of Chemistry Gaussian 03 is installed on all managed Linux workstations and can be used by anyone in the department.

The University also has a site licence for Gaussian 03 for Linux. Media to go with this licence have to be purchased directly from Gaussian Inc. The information is posted here in the hope that it helps would-be users of Gaussian in the University. This licence was not arranged by the Department of Chemistry. You can modify the -mem, -time, -cpus-per-task to match your job's requirements for compute resources. The University as a whole has a site licence for Gaussian 09 for both Linux and Mac. To use Gaussian 09 or Gaussian 03, simply modify the module load gaussian/g16.b01 to gaussian/g09.e01 or gaussian/g03.d01, and change G16 to G09 or G03. Gaussian 09 in other parts of the University Within the Department of Chemistry this package may also be installed on Macs that are physically located within the University. Members of groups who have contributed to the cost of the Linux software may also install it on unmanaged Linux machines physically located within the University. There are three key components to this specification: The job type The method The basis set The following table lists the job types available in Gaussian: SP Single point energy. If you are a member of the Department of Chemistry and your group would like to get access to the Linux software please email for the price, which is per-group and covers as many machines as you want provided they are physically located at the University. Job Types The route section of a Gaussian input file specifies the type of calculation to be performed. Access is controlled by membership of the gaussian09 Unix group. Is a much faster filesystem with more space than /home.Within the Department of Chemistry this package is installed on all managed Linux workstations but can only be used by research groups who have contributed to the cost of the software. You will probably need to use different environment modules on Traverse.Р”Р‡ollow the directions below to begin running simple jobs on Adroit.Р”Р„fter SSHing to Adroit the first step is to cd (change directory) It has been continuously updated since then. The sample jobs above are written with Nobel, Adroit, Della, Stellar, and Tiger in mind. Gaussian / a s i n / is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. Research Computing Support Page - Where to go if you need more help.Research Computing FAQ - View answers to frequently asked questions.Research Computing KnowledgeBase - Search all of our help articles for using the clusters at Princeton.Getting Started with HPC at Princeton - Landing page for getting started with our clusters.This resource provides example jobs that can be run on Princeton University's Research Comptuing clusters. Getting Started with the Research Computing Clusters - Running Example Jobs on the HPC Clusters About