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How to run Gaussian on ScienceCloudΒΆ

  • Create an instance using one of the latest Singularity images. The latest images have *** prefix in their names. For instance, you could use ***Singularity on Ubuntu 20.04 (2023-11-06).

  • Install the latest updates and reboot

sudo apt update
sudo apt full-upgrade
sudo reboot
  • List available modules with module av

  • Select the version you would like to run and load it with module load gaussian/16_c.01 The first time you load the module, the Gaussian container will be downloaded to your instance. The process may take a few minutes to complete. You will see no progress bar. Subsequently, the module will be loaded in less than a second.

  • Once the module is loaded, you can run Gaussian as you normally would. For example, you can test it as follows.

mkdir test && cd test
cat << EOF >
# RHF/6-31G(d)

water energy

0  1
H  1  1.0
H  1  1.0  2  120.0

g16 < > water.log
  • Check the output in water.log for errors. In particular, the last line should begin with "Normal termination of Gaussian".