CHEM 740/7400 - Computational Chemistry

Semester: Winter 2022

Professor: M. Nooijen | Discipline: Theoretical | Campus: Waterloo

Description

This course will provide a practical guide to quantum chemical calculations. The course will be held mainly online with occasional in class meetings, with students performing calculations in small groups under guidance of the instructor. In addition, the lecture material will cover main topics in computational chemistry. A major component of the course is the computational research project. Each student in the class follows an individual trajectory, based on their interests and their choice of research project. The following topics will be covered, depending on the interest of the student:

–     Electronic Structure Theory:  Hartree-Fock, Density Functional Theory, MP2, CCSD(T), CASSCF, MRCI, MREOM, semi-empirical methods, basis sets, thermochemistry.
–     Geometry optimizations: searching minima and transition states, vibrational frequencies, reaction path following.
–     Calculations in solution. ONIOM calculations.
–     Calculations of excited states.
–     Multireference calculations for ground and excited states.
–     Which method / basis set for what problem?
–     Case studies: Gaining understanding from quantum chemical calculations.

Materials

We will use a small selection of electronic structure packages, with the aim to familiarize the students with different possibilities. Each student will select the topics that will be studied in detail, under the guidance of the instructor. The student will select topics of study, based on interest and the final project. The following programs will be used:

  • Gaussian / Gaussview: Mostly used for ground state chemistry problems.
  • ACES2: High accuracy quantum chemistry, excited states.
  • MOLPRO: High accuracy quantum chemistry: potential energy surfaces.
  • ORCA: A fairly new electronic structure packages for larger molecules.
  • ORCA & ACES2: Multireference treatment of transition metal complexes.
  • GAMESS: High accuracy quantum chemistry.

Evaluation

The course essentially consists of a number of labs. I will broadly check that you worked your way through the excises, and ask you to tell me how much of the lab (~ biweekly) you got done (percentage wise). This will form the basis of the assignment part of the grade (30%). The final project, presentation and written report will have a weight of 70%. There will not be a final exam.

Lab/Project

A major part of the course is a computational research project that will be carried out in small groups of students (1-3), according to their research interests. Each group will present a report and an oral presentation of the project. For this project students will use computational chemistry packages suitable to their needs. Computer resources will be made available to carry out the research. It is important to start your project as early as possible. Computations take time, and if everybody is submitting 20 jobs near the end of class nothing gets done. Computer resources are finite!

Schedule

  • Tue: 11:30 am - 12:50 pm in E2 1736 (Waterloo only)
  • Thu: 11:30 am - 12:50 pm in E2 1736 (Waterloo only)

Office Hours

Phys 2021, [email protected]