In the first part of the class, we will cover postulates and analytical models. Next, we will cover approximation schemes and the principles behind computational chemistry. The last part of the class will emphasize practical molecular modeling exercises and require a capstone project.

There will be 26 class sessions over 15 weeks. Our tentative schedule is below. This class is being significantly revised since I last taught it in 2015, so the schedule is likely to be adjusted. There will be no class during the first week. On 11/25, we will have two class sessions, one during lunch. It will be recorded for those unable to attend.

Lecture slides and exercise notebooks should be available below after the class period. If they are not, please let me know.

M	8/19	No class - Dr. Minh conference travel
W	8/21	No class - Dr. Minh conference travel
M	8/26	Introduction and syllabus. Operators [key/ppt/pdf].
W	8/28	Bra-ket notation. Postulates [key/ppt/pdf].
M	9/2	No class - Labor Day
W	9/4	The Heisenberg uncertainty principle. Linear systems: Free particle. Penetration. Tunneling. Particle in a box. Harmonic oscillator [key/ppt/pdf].
M	9/9	Infrared spectroscopy [key/ppt/pdf]. Exercise 1: Google Colab [colab]. Due: HW 1.
W	9/11	Angular systems: Particle on a ring. Particle on a sphere. Spherical harmonics. Rigid Rotor [key/ppt/pdf].
M	9/16	Hydrogenic atoms. Ladder operators. Spin [key/ppt/pdf]. Due: Exercise 1. HW 2.
W	9/18	Practice Midterm 1: Analytical Systems
M	9/23	Midterm 1: Analytical Systems Due: HW 3.
W	9/25	Perturbation theory [key/ppt/pdf]. Exercise 2: Approximation Methods [colab].
M	9/30	Variation theory. The Raleigh-Ritz method. [key/ppt/pdf].
W	10/2	Many-electron atoms and molecules. Pauli Principle. Slater determinants. Born-Oppenheimer approximation. [key/ppt/pdf].
M	10/7	No class - Fall Break Day
W	10/9	Molecular orbital theory [key/ppt/pdf]. Due: Exercise 2.
M	10/14	Practice Midterm 2: Approximation Methods Due: HW 4.
W	10/16	Midterm 2: Approximation Methods
M	10/21	Hartree-Fock Method. Basis sets [key/ppt/pdf].
W	10/23	Exercise 3: Computational Chemistry [colab].
M	10/28	Post Hartree-Fock Methods [key/ppt/pdf]. Exercise 4: Key Choices [colab].
W	10/30	Exercise 4: Key Choices [colab]. Due: Exercise 3.
M	11/4	Introduction to final project. Exercise 5: Single-point energies [colab].
W	11/6	Exercise 6: Visualizing Electron Density, Electrostatic Potential, and Orbitals [colab]. Due: Exercise 4.
M	11/11	Exercise 7: Computing spectroscopic and thermochemical properties [colab]. Due: Exercise 5.
W	11/13	Exercise 8: Transition states [colab]. Due: Exercise 6. Select molecules.
M	11/18	Quantum Mechanics/Molecular Mechanics (QM/MM) [key/ppt/pdf]. Exercise 9: Quantum Mechanics/Molecular Mechanics (QM/MM) [colab]. Due: Exercise 7.
W	11/20	Project Proposals Due: Exercise 8. Project proposal presentation and slides.
M	11/25	Interpretations of Quantum Mechanics [key/ppt/pdf]. Due: Exercise 9. Project proposal document.
W	11/27	No class - Thanksgiving Break

During the final exam period (12/4 from 2-4 pm), students will have midterm 3 and then give a final presentation. The final report and individual contribution report is due on December 9 at noon.