Gaussian 16 Linux (ULTIMATE »)

Charge, multiplicity, and coordinates. 4. Optimizing Performance on Linux

Match %NProcShared to the number of physical cores available.

export g16root=/opt source $g16root/g16/bsd/g16.profile export GAUSS_SCRDIR=/scratch/user_name Use code with caution. gaussian 16 linux

Before diving into the installation, ensure your Linux distribution is compatible. Gaussian 16 is officially supported on: 7, 8, and 9 CentOS/AlmaLinux/Rocky Linux SUSE Linux Enterprise Ubuntu (64-bit LTS versions) Hardware Considerations:

Check that your user belongs to the group assigned to the g16 directory. Conclusion Charge, multiplicity, and coordinates

At least 2GB per core, though 4GB+ is recommended for large frequency or CCSD(T) calculations.

Note: Always point GAUSS_SCRDIR to a fast, local drive with plenty of space. 3. Running Your First Calculation export g16root=/opt source $g16root/g16/bsd/g16

If you are on a cluster, never run g16 directly on the login node. Use a submission script:

Ensure the group ownership is set correctly so authorized users can run the binaries: chown -R root:g16 g16 chmod -R 750 g16 Use code with caution. Step 3: Configure the Environment

Computational chemistry gains little from virtual cores; stick to physical ones. Efficient Scratch Management