The "story" of Gaussian 16 on Linux is one of transformation—moving from a niche academic tool to a high-performance powerhouse that defines modern computational chemistry. While Windows users click through installers, the Linux journey is a rite of passage involving the terminal, shell scripts, and deep system optimization. 1. The Installation Rite
. 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
This will create a directory structure containing the g16 executable, tests, and bsd folders. gaussian 16 linux
On Ubuntu versions after 20.04, libgfortran4 may not be available. Install libgfortran5 instead, or create a symlink (not recommended – better to use a container or older version).
Verdict: It remains the undisputed heavyweight champion of computational chemistry for a reason, but the user experience feels stuck in the early 2000s. The "story" of Gaussian 16 on Linux is
High-level Density Functional Theory (DFT) calculations and post-Hartree-Fock methods like MP4 and CC.
Increase GAUSS_SCRDIR space or use %chk to save to a different location. Supported Linux distributions & system requirements
RAM: At least 2GB per core, though 4GB+ is recommended for large frequency or CCSD(T) calculations.