Xsection gauss how to#

# Define Gaussian scratch directory as compute node scratch space. Be sure the value is less than or equal to what you request from Slurm. Gaussian also tends to use a lot of memory, so we make sure to request the amount per core that is available. The script assumes it will be submitted from the user’s /scratch directory and the input file is in the same directory. If no output file is specified, it will go to h2o.log. In this example, the Gaussian 16 input is in the file h2o.com. This is a Slurm job command file to run a Gaussian 16 batch job. Module load gaussian # or gaussian/grads16, see explanation in previous section In either case, please run the following commands and send us the output: Note: If the above command launches a text editor instead of GaussView, either you have not been granted access or your PATH is incorrectly configured. The ampersand (&) returns the terminal to input mode while GaussView is running. To start GaussView, in an X11-enabled terminal first load the gaussian module as above, then run gview & GaussView can be used to create input files for Gaussian jobs which should then be submitted to the compute nodes. We recommend the Desktop session through Open OnDemand. Users must log in through a client capable of displaying X11 graphics. The GaussView graphical interface is available on Rivanna. For course work, please load gaussian/grads16. Please contact us if you need access to the software.įor research, please load gaussian.

Xsection gauss how to#

Module, including how to load the module, run the module spider command with the module’s full version label. The output of the command shows the available Gaussianįor detailed information about a particular Gaussian To find the available versions and learn how to load them, run: module spider gaussian Gaussian is a suite of electronic-structure codes.įor detailed information, visit the Gaussian