Gaussian 16 Linux Page

Edit the .bsd or .env file. Instead of hardcoding paths, create a global profile:

sudo nano /etc/profile.d/gaussian.sh

Add:

#!/bin/bash
export g16root=/opt/gaussian
export GAUSS_SCRDIR=/scratch/gaussian
source $g16root/g16/bsd/g16.profile
export PATH=$PATH:$g16root/g16

Activate with source /etc/profile.d/gaussian.sh. gaussian 16 linux

export GAUSS_SCRDIR=/local/scratch/$SLURM_JOB_ID mkdir -p $GAUSS_SCRDIR

Cause: Firewall blocks ports or SSH key authentication fails. Fix: Ensure passwordless SSH between nodes and open dynamic ports (e.g., 60000-61000) in iptables. Edit the

For heavy DFT calculations (e.g., B3LYP/def2-TZVPP on 100 atoms), tune the swappiness and I/O scheduler:

# Reduce swapping
echo 10 > /proc/sys/vm/swappiness
# Use 'none' or 'noop' scheduler for NVMe scratch disks
echo noop > /sys/block/nvme0n1/queue/scheduler

Assume you have a fresh Linux installation (no GUI required, but a minimal server install works). You will need: Add: #

Gaussian 16 uses a license file named g16/bsd/cred. Copy your license credential file (provided by Gaussian, Inc.) into:

/opt/g16/bsd/cred

Set the file permissions:

chmod 600 /opt/g16/bsd/cred