nohup g16 test.gjf > test.log &
# Clean old scratch files automatically find /scratch/gaussian -type f -mtime +7 -delete
Introduction to Gaussian 16 on Linux Gaussian 16 is the industry-standard computational chemistry software suite used by researchers worldwide. It models electronic structures, molecular vibrations, chemical reactions, and diverse molecular properties. Running Gaussian 16 on Linux provides the computational efficiency, stability, and scalability required for high-throughput quantum chemistry calculations.
module load gaussian/16.C02
If you are an industrial user or a PhD student working on a well-defined organic/inorganic system where speed and accuracy are paramount, G16 is worth every penny and every hour spent debugging the installation. It is the safe choice; it is the choice that ensures your results are comparable to decades of prior work. gaussian 16 linux
Secure the directory so only members of g16 can use it: sudo chown -R root:g16 g16 sudo chmod -R 750 g16 Use code with caution.
Large jobs can easily overwhelm disk space. Split the scratch files across multiple drives if necessary using the Link 0 directives: %rwf=/scratch1/loc1,20GB,/scratch2/loc2,-1 Use code with caution.
High-speed SSDs for scratch space ( GAUSS_SCRDIR ) are critical to avoid I/O bottlenecks. 2. Installation Steps
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The method and basis set (e.g., #P B3LYP/6-31G(d) Opt ). Title Card: A brief description.
To get the most out of your hardware, keep these Linux-specific tips in mind: Parallel Processing
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If you are running on a local Linux server via SSH, you can keep your Gaussian job running even after disconnecting by using nohup : module load gaussian/16
. A simple input file includes the link 0 commands (memory and processors), the functional/basis set (like B3LYP/6-31G(d) ), and the molecular coordinates. To run a job from the terminal, use: g16 < input.com > output.log & Use code with caution. Copied to clipboard
Charge, multiplicity, and coordinates. 4. Performance Optimization Tips
Let’s install Gaussian 16 to /opt/g16 . We’ll assume the user gaussian will own the files.