Syllabus for 2009 - Department of Chemistry, Wayne State University

Syllabus
The course will consist of lectures and hands-on computational labs. There will be one midterm
(worth 21%), 5 on-line quizzes (15%), 5 computational assignments (30%), 3 reviews of papers
from the scientific literature (9%) and a major computational project (30%).
Week 1, Jan. 13, 15.
Potential Energy Surfaces, Molecular Mechanics
Week 2, Jan. 20, 22.
Introduction to Molecular Orbitals
Week 3, Jan. 27, 29.
Semi-empirical MO Methods, One Electron Properties
Week 4, Feb. 3, 5.
Basis sets, Geometry Optimization
Week 5, Feb. 10, 12.
Calculating Vibrational Frequencies
Week 6, Feb. 17, 19.
Transition States and Reaction Paths
Week 7, Feb. 24, 26.
Electron Correlation, Density Functional Theory
Week 8, Mar. 3, 5.
Model Chemistries, Thermochemistry
Proposals for term projects due
Week 9, Mar. 10, 12.
SCF Convergence
Week 10, Mar. 24, 26 (ACS meeting).

Midterm.
Solvation
Week 11, Mar. 31, Apr. 2
Excited States
Week 12, Apr. 7, 9.
MM/QM calculations
Week 13, Apr. 14, 15.
Biochemical Molecular Modeling
Week 14, Apr. 21, 23.
Finish working on term projects
Finals Week
Presentations of term projects