The course will consist of two lectures / hands-on computational labs per week (1.5 hr each) (additional lab time by arrangement). There will be one midterm (worth 30%), approximately 6 computational assignments (30%), 3 reviews of papers from the scientific literature (one page each) (10%) and a major computational project (ca 5 pg write-up and 10-15 min. oral presentation) (30%).
Week 1, Sept. 5, 7.
Potential Energy Surfaces, Molecular Mechanics
Week 2, Sept. 12, 14.
Molecular Mechanics, Introduction to Molecular Orbitals
Week 3, Sept. 19, 21.
Semi-empirical MO Methods, One Electron Properties, Introduction to Gaussian and GaussView
Week 4, Sept. 26, 28.
Basis sets, Geometry Optimization
Week 5, Oct. 3, 5.
Geometry Optimization and
Week 6, Oct. 10, 12.
Calculating Vibrational Frequencies
Week 7, Oct. 17, 19.
Electron Correlation, Density Functional Theory
Week 8, Oct. 24, 26.
Model Chemistries, Thermochemistry
Term project proposals due (1 – 2 pg outline – discuss with HBS)
Week 9, Oct. 31, Nov. 2.
SCF Convergence
Week 10, Nov. 7, 9.
Solvation
Midterm (tentative schedule).
Week 11, Nov. 14, 16.
Excited States
Week 12, Nov. 21, 28.
QM/MM calculations
Week 13, Nov. 30, Dec. 5.
Biochemical Molecular Modeling
Week 14, Dec. 7, 12.
Completion of term projects
Finals Week
Student presentations of term projects