Gaussian 16 Linux May 2026

sudo apt update sudo apt install -y csh libc6-dev libstdc++6 libgfortran4 libopenmpi-dev On RHEL/CentOS/Rocky:

FROM ubuntu:20.04 RUN apt update && apt install -y csh libgfortran4 COPY g16 /opt/g16 ENV g16root=/opt ENV GAUSS_EXEDIR=/opt/g16 ENV PATH=/opt/g16:$PATH Build and run: gaussian 16 linux

docker build -t g16 . docker run --rm -v $(pwd):/data -w /data g16 g16 input.com output.log | Feature | Gaussian 16 | ORCA | NWChem | Q-Chem | |--------|------------|------|--------|--------| | Ease of install on Linux | Moderate | Easy | Hard | Moderate | | Parallel scaling | Good (Linda) | Excellent | Good | Excellent | | Proprietary license | Yes | Free (academic) | Open source | Yes | | Best for | Routine DFT, post-HF, freq | Spectroscopy, open-shell | Large systems, periodic | Excited states, properties | Conclusion: Why Linux Remains the King for Gaussian 16 Running Gaussian 16 on Linux is not just about following a recipe — it's about embracing a philosophy of control, efficiency, and scalability. Whether you’re managing a single powerful workstation or a 1,000-core cluster, Linux gives you the tools to maximize your computational chemistry throughput. sudo apt update sudo apt install -y csh

du -sh $GAUSS_SCRDIR Increase GAUSS_SCRDIR space or use %chk to save to a different location. Check network connectivity: du -sh $GAUSS_SCRDIR Increase GAUSS_SCRDIR space or use