How to run Gaussian on ScienceCloud¶

• 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 (2024-05-29).

• 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 > water.com
%Chk=water
# RHF/6-31G(d)

water energy

0  1
O
H  1  1.0
H  1  1.0  2  120.0

EOF
g16 < water.com > water.log

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