This directory contains notes and exercises intended to introduce students to electronic structure theory and Psi4. The following topics are covered:
- UHF vs RHF
- Post-HF methods
- Basis sets and extrapolation
- Energy corrections
- Optimizations and frequencies
- Intermolecular interaction energies
- DFT and dispersion corrections
Exercises for each session are included in directories named corresponding to the meeting number. Reading to be completed before the meeting are in prep/ within each meeting's directory.
Schedule:
| Meeting | In-person Training | Individual Reading |
|---|---|---|
| 0 | The Schrodinger Equation and HF Theory; slides 12-15, 28-35 | |
| 1 | UHF vs RHF: the case of H2 | Post-HF Methods: slides 3-4, 8-9, 12, 15-19, 27-37 |
| 2 | Post-HF methods in Psi4, recording energies and timings, creating XYZs with Avogadro, density fitting | Basis Sets; slides 1-9, 11, 14-15, 17, 19-end |
| 3 | Basis set extrapolation (manual and automated) | PDF: other energy corrections |
| 4 | Computing different energy corrections in Psi4 | Geometry Optimizations and Frequency Calculations |
| 5 | Optimizing geometries and computing frequencies, comparison to experiment, validation of minima | FreyReview.pdf (intro only), PatkowskiReview.pdf (intro only), BSSE pdf (through eqn 7) |
| 6 | Supermolecular vs SAPT, SAPT components, CP correction | DFT-intro.pdf (all), BurshPerspective.pdf (glance) |
| 7 | DFT calculations, dipsersion corrections |
Recommended resources:
- Dr. Sherrill's YouTube
- Jensen's Introduction to Computational Chemistry
- Szabo and Ostlund's Modern Quantum Chemistry
Download the latter two at /theoryfs2/ds/cdsgroup/Books/Quantum-Computational-Chemistry/