Gaussian 16 Linux !!top!! ✦ Recent & Hot

Gaussian 16, Revision A.03, M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2016.

g16 < myjob.gjf > myjob.log

%chk=water.chk %mem=2GB %nprocshared=8 # HF/6-31G* Opt gaussian 16 linux

Gaussian 16 is typically distributed as a compressed tarball ( .tar.bz2 or .tgz ). Step 1: Extract the Files

| Feature | Gaussian 16 | ORCA | Q-Chem | | :--- | :--- | :--- | :--- | | | Expensive (Commercial) | Free for Academic | Expensive (Commercial) | | Installation | Manual, tedious | Easy (binary/script) | Moderate | | Speed | Very Fast | Fast (uses Libint) | Fast | | Parallelization | Excellent ( Linda/PDIPS) | Good (OpenMP/MPI) | Good | | Community | Huge (Legacy scripts) | Rapidly Growing | Moderate | Gaussian 16, Revision A

In practice, Gaussian 16 runs on as long as the required libraries (e.g., libc, libstdc++, libgfortran) are present.

Many HPC centers provide multiple Gaussian binaries optimized for different instruction sets. If your node supports AVX2, use the AVX2‑optimized version for best performance. If you are unsure, a wrapper can automatically select the optimal binary at job runtime. g16 &lt; myjob

A minimum of 2 GB per core is recommended. High-level calculations like CCSD(T) or large DFT grids require significantly more.

workers="%LindaWorkers=$(cat nodes.linda | tr "\n" "," | sed "s/,$//")" cat <(echo "$workers") myjob.gjf > myjob_with_linda.gjf

Set the file permissions: