CHEM 532 (Spring 2015) – Modern Techniques in Computational and Theoretical Chemistry
INFO
Atwood Hall 316, Tue/Thu 10:00am-11:15am
SCHEDULE
| WEEK | DATE | TOPIC | DATE | TOPIC |
| 1 | 1/13 | Introduction and math review | 1/15 | Vector spaces |
| 2 | 1/20 | The molecular Hamiltonian, atomic units, and the Born-Oppenheimer approximation | 1/22 | Potential energy curves for diatomic | 3 | 1/27 | N-electron wave functions and configuration interaction | 1/29 |
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) |
VIDEOS
Logging in and running jobs on the Emerson center cluster
[youtube]https://www.youtube.com/watch?v=H9QCbfSeQ2Q[/youtube]Running Hartree-Fock calculations
[youtube]https://www.youtube.com/watch?v=WKfSEwYmJHA[/youtube]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
Lecture 1. Introduction and Math Review
| reading | S&O pgs.1-30 |
Lecture 2. The Molecular Hamiltonian and the Born-Oppenheimer Approximation
| reading | S&O pgs.39-45 |