Whether you are setting up a local workstation (like an AMD Threadripper + 4090 build) or logging into a university HPC cluster, running G16 on Linux isn't just faster—it unlocks the full potential of the software.
– Linux handles the increased memory allocation better than Windows, giving you more accurate integrals. Final Verdict: Why Bother? If you are still running Gaussian on Windows via Wine or a VM, you are losing roughly 20-30% performance due to filesystem overhead. Native Linux turns your compute node into a laser-focused number-crunching machine. Gaussian 16 Linux
If you see avx2 , use that binary. Rename the link: Whether you are setting up a local workstation
# Extract to /opt or /home tar -xjvf G16_AVX2.tbz -C /opt/ chmod -R 750 /opt/g16 The critical part: Environment Variables echo 'export g16root=/opt' >> ~/.bashrc echo 'export GAUSS_SCRDIR=/scratch/$USER' >> ~/.bashrc echo 'source /opt/g16/bsd/g16.profile' >> ~/.bashrc If you are still running Gaussian on Windows