IMIC – Hands On Courses – DFT

Course structure (structure, number of meetings)

  • How often did the course take place?
  • Were there packets and how were the assignments handled?
  • Structure of the learning sections
  • Were there discussions with fellow students about the tasks and what exactly was discussed in the Zoom live sessions? (Clarification of questions or discussion of problems or rather “frontal teaching” (presentation of the solution by the lecturer))
  • Was there a discussion forum on Moodle?
  • How easy was it to reach out to the lecturer?

The hands-on course takes place completely online and can be arranged relatively freely. The course is supervised by Dr. Drees, head of the Computational Organometallics group, by holding a live session once or twice a week.  The tasks to be done are explained in these sessions and discussed after completion of the work. Furthermore, Dr. Dress can be reached by e-mail at any time in case of questions or uncertainties.

Content taught (topics covered, software learned)

DFT (density functional theory). Many of the students think with horror of Hamiltonians and QM2. Therefore, right at the beginning all-clear for those who feel addressed, because in the Hands-On Course DFT it is less about the theory, but rather about the practical application such as the setting up/verification of catalytic cycles. In order to determine these, the optimal geometries and frequencies of all molecules and transition states involved must first be calculated. Exactly this is taught in the individual lessons by means of examples. Other basics such as the simulation of UV/VIS, NMR and IR measurements are also taught before a mechanism of a polymerization is calculated as the highlight of the course.

  • More detailed description of the contents
  • Which programs exactly were used and were there any problems with the operating system (macOS) or during installation?

Since the calculations require a lot of computing power, they are performed at the TUM cluster. This means that only the input files have to be generated with Gaussian on your own computer, which are then transmitted via an SSH client. This process requires rudimentary Linux basic knowledge, but this will also be taught in the course.

Type of examination/final task 

Participation in the course.

Personal conclusion (What do you take away from the course? Would you recommend the course, if so why?)

In my opinion, the hands-on DFT course was very interesting and useful, as it facilitates the tracing of a mechanism in a paper or the setting up of a catalysis cycle. Additionally, DFT provides an opportunity to complete a research internship without/with little lab work, making it an alternative for people who may not enjoy hands-on lab work as much. In summary, the course is recommended to anyone who enjoys programming, chemical complexes, and mechanisms such as catalytic cycles.