To test the installation pick a test input file out of the tests/com subdirectory of the program directory. It also warns the user if they are not in the Unix group 'gaussian09', as they will not be able to use the 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 WINDOWS 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.Īccess 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. Gaussian 16 is licensed for a wide variety of computer systems. Within the Department of Chemistry Gaussian 03 is installed on all managed Linux workstations and can be used by anyone in the department. It provides state-of-the-art capabilities for electronic structure modeling. 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. Wire data to the X input to determine the polymorphic instance to use. The University as a whole has a site licence for Gaussian 09 for both Linux and Mac. Applies an asymmetrical Gaussian window to the input sequence X. 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.
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. Access is controlled by membership of the gaussian09 Unix group. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. 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. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
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