Gaussian 16 Linux -

Here’s a concise review of Gaussian 16 for Linux, focusing on performance, usability, features, and limitations from a computational chemist’s perspective.

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3. Running a Gaussian 16 Job

When to Avoid

• You need modern GPU acceleration → use ORCA.
• You’re doing molecular dynamics → use CP2K or AMBER.
• You’re on a strict budget → use ORCA, NWChem, or Psi4.

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Performance Tuning for Gaussian 16 on Linux

Slurm Example (submit.slurm)

#!/bin/bash
#SBATCH --job-name=Gauss
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=1
#SBATCH --time=24:00:00
#SBATCH --partition=compute
Job input example (simple HF/6-31G* optimization)
%chk=water.chk
%mem=2GB
%nprocshared=8
# HF/6-31G* Opt
Water geometry optimization
0 1
 O   0.000000   0.000000   0.000000
 H   0.758602   0.000000   0.504284
 H  -0.758602   0.000000   0.504284

7. Troubleshooting Common Errors
| Error | Likely Cause | Solution |
|-------|--------------|----------|
| g16: command not found | Environment not sourced | Run source ~/.bashrc |
| Error: Cannot open scratch file | No write permission to GAUSS_SCRDIR | chmod 1777 /scratch or use local path |
| Illegal instruction | CPU too old (missing AVX) | Request newer hardware or use %cpu=-AVX |
| Segmentation fault | Insufficient memory | Increase %mem or reduce job size | gaussian 16 linux