Chemistry 888 Computational Chemistry: Spring 2007

Lecturers:
Dr. James F. Harrison Office: 37 , Chemistry Bldg.
Lecturing: January 8 to January 31 inclusive
There will not be a lecture on January 15, Martin Luther King,Jr. Day
email: harrison@chemistry.msu.edu

Dr. James Jackson Office: 513 , Chemistry Bldg.
Lecturing: February 2 to February 23 inclusive
email: jackson@cem.msu.edu

Dr. Robert Cukier Office: 34 , Chemistry Bldg.
Lecturing: February 26 to March 28 inclusive
email: cukier@cem.msu.edu

There will be no lectures during the week of Spring Break, March 5 through 9
Dr. Rawle Hollingsworth Office: 116 Biochem Bldg .
Lecturing: March 30 to April 20 inclusive
email: rih@cem.msu.edu

There are no lectures during the period April 23-27 so students can work on their final projects.

Course Secretary: Mrs. Janet Haun    Office: Room 8,  Chemistry Bldg
email: haun@chemistry.msu.edu


Lectures:
MWF 9:10 - 10:00 a.m.     Room 336 Chemistry

TOPICS
1. Introduction to Quantum Chemistry:Hartree-Fock and Density Functional Theories
Importance of Electron Correlation:High-level ab initio Quantum Chemistry Methods
Harrison, lectures 1-10
2.Chemical Applications of ab initio and Semiempirical Approaches
Jackson, lectures 11-20
3. Molecular Dynamics Methods for Structure and Energetics of Liquids
Cukier, lectures 21-30
4.Chemical Applications of Molecular Mechanics
Hollingsworth, lectures 31-40

Computational Laboratory:
Wednesday 10:10 - Noon     Room 337 Chemistry
The laboratory time will be used to introduce a variety of software tools available for studying the above topics

Homework
There will be 3 homework assignments from each lecturer for a total of 20 points/lecturer so a student may earn 80 points from the homeworks.

Term Project
Each student will be required to complete a term project in one of the 4 computational areas discussed and may earn a maximum of 20 points for the project. Students are advised to begin their projects as soon as possible and must have selected one by Spring Break (March 5). The completed project may be handed in any time during the course but no latter than the first day of finals week, April 30. The available term projects may be seen by clicking on Term Projects on the sidebar.

FINAL GRADE
The final grade will be based on a maximum of 100 points (homework plus final project) and will be assigned according to the following schedule

          Points      Grade
           100-80      4.0
            79-70      3.5
            69-60      3.0
            59-50      2.5
            49-40      2.0
            39-30      1.5
            29-20      1.0
            19-0       0.0