This course will provide a practical guide to quantum chemical calculations. The course will be held mainly in a computer lab setting, with students performing calculations 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:
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.
Calculations of excited states.
Multireference calculations for ground and excited states.
Band structure calculations for periodic systems.
Which method / basis set for what problem?
Case studies: Gaining understanding from quantum chemical calculations.
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.
- PYSCF: A python based package for molecules and solid state.
- ORCA & ACES2: Multireference treatment of transition metal complexes.
- GAMESS: High accuracy quantum chemistry.
Please remember that the Undergraduate Calendar is always the official source for all course descriptions.