CHEM 532 (Spring 2014)
INFO
Emerson Hall E363, Tue/Thu 10:00am-11:15am
SCHEDULE
| WEEK | DATE | TOPIC | DATE | TOPIC |
| 1 | 1/14 | Introduction | 1/16 | The molecular Hamiltonian and atomic units |
| 2 | 1/21 | The Born-Oppenheimer approximation | 1/23 | Molecular vibrations: theory |
| 3 | 1/28 | Molecular vibrations: programming | 1/30 | Cancelled (weather) |
| 4 | 2/4 | Many-electron wave functions | 2/6 | The structure of the exact wave function |
| 5 | 2/11 | Cancelled (weather) | 2/15 | The FCI equation. Structure of the Hamiltonian |
| 6 | 2/18 | Slater’s rules I | 2/20 | Slater’s rules II |
RESOURCES
| Codeacademy Python course |
| Google’s Python Class |
| label_to_mass.py (convert an element symbol to a relative mass and/or atomic number) |
| phys_constants.py (a variety of physical constants and conversion factors) |
PROJECTS
| Harmonic vibrational analysis | Programming notes | geometry file | hessian file | Water geometry/hessian/output files |
| Hartree-Fock Theory | Programming notes | Molecular integrals | Python code to read the integrals | Sample output for water |
LECTURES
| slides | CHEM532-2014-L01-intro.pdf |
Lecture 2. The molecular Hamiltonian, atomic Units, and the Born–Oppenheimer approximation
| slides | CHEM532-2014-L02-born-oppenheimer.pdf |
| required | Codeacademy Python course |
Lecture 3. The Born-Oppenheimer approximation
| slides | CHEM532-2014-L03-born-oppenheimer2.pdf |
| notes | Notes on the Born-Oppenheimer approximation (from David Sherrill, GaTech) |
Lecture 4. Molecular vibrations
| slides | CHEM532-2014-L04-molecular-vibrations.pdf |
| notes | CHEM532-Molecular Vibrations.pdf (updated) |
| slides | CHEM532-2014-L09-FCI part II.pptx |