If you’re just starting out, begin with a fresh Ubuntu 22.04 installation, follow the library installation steps, and run a few test jobs. As you grow comfortable, explore Linda parallelization, tmpfs scratch, and Slurm integration. Before long, you’ll be running geometry optimizations and frequency calculations on hundreds of molecules per week — all from the comfort of your Linux command line.
Installing Gaussian 16 on Linux requires a valid license and a compatible system. The software is typically distributed as a tarball archive, which can be extracted and installed with minimal effort. However, users may need to configure environment variables and ensure that required libraries, such as MPI and BLAS, are installed and functioning correctly.
This writes the first 20 GB to /scratch1/loc1 and overflows the remainder into /scratch2/loc2 . Running Your First Job gaussian 16 linux
Depending on your preferred Linux shell, append the following configuration lines to your user profile file ( ~/.bashrc for Bash or ~/.cshrc for Csh). For Bash Users ( ~/.bashrc )
Add the following to your ~/.bashrc (or system-wide /etc/profile.d/gaussian.sh ): If you’re just starting out, begin with a fresh Ubuntu 22
module load gaussian/16
⚠️ Ensure GAUSS_SCRDIR has write permissions and enough free space. Installing Gaussian 16 on Linux requires a valid
If you are deploying Gaussian 16 on an institutional Linux cluster, running jobs directly via the login node terminal is strictly prohibited. You must use a workload manager like .
Extract the distribution file into your desired directory (e.g., /usr/local/gaussian/g16 ).
While Gaussian 16 is the preferred version, be aware that its stricter defaults may lead to different numerical results compared to Gaussian 09.