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 |