Gaussian 16 Linux Jun 2026

This guide provides a step-by-step walkthrough for installing, configuring, and optimizing Gaussian 16 on a Linux operating system. System Requirements and Prerequisites

Execute calculations either interactively or via a job scheduler like Slurm. Interactive Execution

Use %mem=12GB directly in the input file, or set the default behavior via a default file named Default.Route inside the $g16root/g16 directory. Parallel Processing Optimization

GAUSS_SAVE_CHK=yes

Do you intend to use across multiple servers? Share public link

: Leverages NVIDIA GPUs (A100, V100, P100, K80, K40) under Linux for massive speedups in Hartree-Fock and DFT calculations.

Navigate to the /opt directory (or your chosen installation directory) and unpack the binary file: cd /opt sudo tar -xvJf ~/path_to_binary_file/G16_binary.tbJ Use code with caution. gaussian 16 linux

To view CPU and memory usage statistics for your running Gaussian instances, use standard Linux system monitors: top -u $USER Use code with caution.

Execute the calculation by routing the input file into Gaussian 16 and specifying an output log file: g16 < water_test.com > water_test.log & Use code with caution.

Gaussian requires specific file permissions to run correctly, especially if multiple users share the workstation or cluster. chmod -R 750 /usr/local/g16 Use code with caution. 3. Configuring the Environment Variables To view CPU and memory usage statistics for

Note: Always point GAUSS_SCRDIR to a fast, local drive with plenty of space. 3. Running Your First Calculation

g16 < input.com > $SLURM_JOB_ID.log

#!/bin/bash #SBATCH --job-name=G16_HF #SBATCH --nodes=1 #SBATCH --ntasks-per-node=16 #SBATCH --mem=64G #SBATCH --time=24:00:00 local drive with plenty of space.

g16 < test.com > test.log

0 1 O 0.000000 0.000000 0.117340 H 0.000000 0.757064 -0.469360 H 0.000000 -0.757064 -0.469360