The course will consist of three lectures / hands-on computational labs per week. There will be one midterm ( worth 30%), approximately 6 computational assignments (30%), 3 reviews of papers from the scientific literature (10%) and a major computational project (30%).
Week 1, Jan. 10,12,14.
Potential Energy Surfaces, Molecular Mechanics
Week 2, Jan. 19,21.
Molecular mechanics exercises
Week 3, Jan. 24,26,28.
Introduction to Molecular Orbital Methods, One Electron Properties, Introduction to Gaussian and GaussView
Week 4, Jan. 31, Feb. 2,4.
Basis sets, Geometry Optimization
Week 5, Feb. 7,9,11.
Calculating Vibrational Frequencies
Week 6, Feb. 14,16,18.
Geometry Optimization and Transition States Searching
Week 7, Feb. 21,23,25.
Electron Correlation, Density Functional Theory
Week 8, Feb. 28, Mar. 2,4.
Model Chemistries, Thermochemistry
Term project proposals due
Week 9, Mar. 7,9,11.
SCF Convergence
Midterm.
Week 10, Mar. 21,23,25.
Solvation
Week 11, Mar. 28,31, Apr. 1.
Excited States
Week 12, Apr. 4,6,8.
QM/MM calculations
Week 13, Apr. 11,13,15.
Biochemical Molecular Modeling
Week 14, Apr. 18,20,22,25.
Completion of term projects
Finals Week
Student presentations of term projects