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README.md

QuantUI Tutorials

Welcome to the QuantUI tutorial notebooks!

These interactive tutorials guide you through quantum chemistry calculations step-by-step. Each tutorial focuses on specific concepts and includes:

  • 🎓 Learning objectives - What you'll master
  • 📝 Pre-filled code - Ready to run
  • ✅ Checkpoints - Verify your understanding
  • 💡 Explanations - Why things work the way they do
  • 🎯 Expected results - Know if you got it right

Tutorial Series

1. First Calculation - Start Here!

Time: ~15 minutes Difficulty: Beginner

Your first quantum chemistry calculation!

  • Submit a water molecule calculation
  • Monitor job progress
  • Interpret basic results
  • Understand SCF convergence

Perfect for: Complete beginners, first-time users

2. Basis Set Study

Time: ~30 minutes Difficulty: Intermediate

Compare different basis sets on the same molecule.

  • Run H₂O with STO-3G, 6-31G, and cc-pVDZ
  • Compare energies and computational costs
  • Understand accuracy vs. speed trade-offs
  • See basis set convergence

Perfect for: Understanding what basis sets do

3. Multiplicity & Radicals

Time: ~25 minutes Difficulty: Intermediate

Learn about spin states with oxygen molecule.

  • Calculate O₂ as singlet (wrong!)
  • Calculate O₂ as triplet (correct!)
  • Understand multiplicity = 2S + 1
  • Learn when to use UHF vs RHF

Perfect for: Understanding open-shell systems

4. Charged Species

Time: ~20 minutes Difficulty: Intermediate

Work with ions and charged molecules.

  • Calculate NH₃ (neutral)
  • Calculate NH₄⁺ (cation)
  • Calculate NH₂⁻ (anion)
  • Understand protonation effects

Perfect for: Understanding charge effects

5. Comparing Results

Time: ~25 minutes Difficulty: Intermediate

Analyze and compare multiple calculations.

  • Load multiple job results
  • Create comparison tables
  • Visualize energy trends
  • Export data for reports

Perfect for: Data analysis and reporting

How to Use

📖 For Self-Study

  1. Start with Tutorial 1 - Even if you're experienced
  2. Work sequentially - Each builds on previous concepts
  3. Read explanations - Don't just run cells
  4. Try variations - Experiment with different molecules
  5. Check solutions - Compare your results

🎓 For Classroom Use

Instructors can:

  • Assign specific tutorials as homework
  • Use in lab sessions with guidance
  • Modify molecules for assignments
  • Add questions/discussion points

⏱️ Suggested Schedule

  • Week 1: Tutorial 1 (First Calculation)
  • Week 2: Tutorial 2 (Basis Sets)
  • Week 3: Tutorial 3 (Multiplicity) + Tutorial 4 (Charged Species)
  • Week 4: Tutorial 5 (Comparing Results) + Final Project

Prerequisites

  • Access to QuantUI main notebook
  • Basic understanding of:
    • Chemical formulas
    • Atomic structure
    • Basic quantum concepts (orbitals, electrons)

Tips for Success

✅ Run cells in order - Don't skip ahead ✅ Read all text - Explanations are important ✅ Experiment - Try changing molecules ✅ Use checkpoints - Verify before proceeding ✅ Ask questions - Contact your instructor

Troubleshooting

Problem: Jobs fail immediately Solution: Check your molecule setup in checkpoint cells

Problem: Can't see visualizations Solution: Ensure py3Dmol is installed (see main notebook setup)

Problem: Jobs stuck in PENDING Solution: Cluster may be busy - check status in main notebook

Problem: Different energy than expected Solution: Small differences are okay - check units and significant figures

Next Steps

After completing these tutorials:

  1. Use the main quantui_interface.ipynb for your own calculations
  2. Try the analysis.ipynb for advanced data analysis
  3. Experiment with molecules from your coursework

Contributing

Found an error? Have suggestions?

  • Create an issue on GitHub
  • Contact your instructor
  • Propose improvements

Happy calculating! 🧪⚛️