#!/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

for Linux provides advanced quantum mechanical electronic structure modeling with significant performance improvements and expanded spectroscopic capabilities over previous versions. Core Capabilities & Job Types

Essential for serious computational chemists, but be prepared to wrap it in your own scripts and workflow management tools to make it palatable for daily use.