TENTATIVE SCHEDULE FOR SPRING 2008:
The first several weeks of this course will consist of a
review of most of the techniques we will use throughout the course. It is
essential that you keep up with the reading assignments as well as the lab
assignments.
|
DATE |
TOPICS |
|
JAN 15 |
Introduction to computational chemistry Introduction to computational chemistry methods Introduction to Linux/UNIX; security issues; Linux/UNIX and the vi editor |
|
JAN 22 |
Spartan GaussView |
|
JAN 29 |
Molecular mechanics z-matrices; ghost atoms Introduction to Gaussian 03; input and understanding output |
|
FEB 5 |
Semi-empirical methods Geometry optimization vs. single point Visualization: Rasmol and WebLab Viewer Lite; freeware Frequency calculations; Thermochemistry FTPing data; protecting data |
|
FEB 12 |
Ab initio methods; Basis sets Transition states |
|
FEB 19 |
Electron correlation methods “newzmat”; moving between programs |
|
FEB 26 |
Electron correlation methods Mid-term review |
|
MARCH 4 |
MID-TERM EXAM Lab work. |
|
MARCH 11 |
Advanced Gaussian 98 options – G2 and G3 Complete basis set methods Additional properties Selecting an appropriate model
|
|
MARCH 18 |
SPRING BREAK! |
|
MARCH 25 |
Advanced topics |
|
APRIL 1 |
PC’s, workstations, and supercomputers – Why? Advanced basis sets; scaling to CBS techniques Storage issues/direct methods |
|
APRIL 8 |
CHEM 4660: WRITTEN ARTICLE ANALYSIS DUE CHEM 5660: ORAL PRESENTATIONS |
|
APRIL 15 |
Density functional theory |
|
APRIL 22 |
Additional computational methodologies |
| APRIL 25 (FRIDAY) | PROJECT DUE BY 5:00 P.M. |
|
APRIL 29 |
PROJECT PRESENTATIONS |
|
MAY 6 |
FINAL EXAM, 6:00 p.m. – 8:50 p.m. |