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Tutorials

Five guided notebooks in notebooks/tutorials/ — no prior PySCF experience needed. Each runs to completion in under two minutes on a laptop.

# Notebook Topic
01 01_first_calculation.ipynb Your first RHF calculation on water
02 02_basis_set_study.ipynb Comparing STO-3G, 6-31G, and cc-pVDZ basis sets
03 03_multiplicity_radicals.ipynb Open-shell molecules and UHF for radicals
04 04_charged_species.ipynb Ions and charged species
05 05_comparing_results.ipynb Side-by-side result analysis and comparison

How to run

After installing, launch JupyterLab and open any notebook from the notebooks/tutorials/ folder:

jupyter lab notebooks/tutorials/01_first_calculation.ipynb

Or start from the main app notebook and follow cross-links from the in-app Help tab.

What you will learn

  1. First calculation — load a structure, pick a method/basis, run a single-point energy
  2. Basis sets — compare convergence across STO-3G, 6-31G, and cc-pVDZ
  3. Radicals — set multiplicity correctly and run UHF
  4. Charged species — handle ions with the correct charge and spin
  5. Comparisons — replay multiple saved results side by side