Gaussian 16 Linux

Linux excels at batch processing. Here is a bash script to run a series of single-point energies on all .gjf files in a folder:

#!/bin/bash
for input in *.gjf; do
    base=$input%.gjf
    echo "Running $base at $(date)" >> job.log
    # Run with 4 cores, save unique log
    g16 -p=4 $input $base.log
    # Check for convergence
    if grep -q "Normal termination" $base.log; then
        echo "SUCCESS: $base" >> job.log
        # Extract final SCF energy
        grep "SCF Done" $base.log | tail -1 >> energies.txt
    else
        echo "FAILED: $base" >> job.log
    fi
done

On university clusters, you never run Gaussian interactively. Instead, you write a submission script. gaussian 16 linux