tutorials.ipynb
Tutorials
Notebooks we've put together for getting started.
Note: these are shared as view-only. You're welcome to run cells interactively,
but to keep your own working copy, use File → Save a copy in Drive from within Colab.
Tutorial 0: Introduction to Colab
An orientation to Google Colab and its quirks
Tutorial 1: "Hello Water"
Build your first molecule, run a geometry optimization, and explore normal modes and IR spectra
Tutorial 2: "Orbitals"
Build and visualize molecular orbitals, and take a look at the HOMO-LUMO gap.
Tutorial 3: "Back to Basis"
An introduction to basis sets.
Tutorial 4: "Potential Energy Surface"
An introduction to potential energy surfaces through the ammonia umbrella flip.
Tutorial 5: "Exploring Electron Correlation"
The basics of electron correlation, including bond dissociation scans and tests of size consistency and size extensivity.
Tutorial 6: "Intro to DFT"
An introduction to DFT — Jacob's Ladder, the self-interaction error, and the HOMO-LUMO gap within DFT.
Tutorial 7: "Excited States"
A first look at excited-state calculations using TDHF, TDDFT, and EOM-CCSD, and simulating a UV-Vis absorption spectrum.