I. Experimental modules TC-WP and TC-E in winter term:
»Molecular Calulations with Turbomole and Molpro«

Part I

  1. Introduction to Unix (Linux) and command line interface (shell)
  2. First steps with
    1. Turbomole
    2. Molpro
  3. Basic shell programming
    1. Variables, loops, input/output and redirection
    2. Filtering: grep, awk
    3. Data processing and automatization
    4. Creating plots using gnuplot
  4. Computational environment
    1. Hosts, users, network file system, access rights
    2. Remote login, secure shell, client/server concepts
    3. Compute clusters, slurm, job submission/monitoring

Part II

Work on numerous exercises from a given pool.

A minimal number of these exercises should be completed successfully to pass the module.

The experimental module »Molecular Calculations« is offered for both bachelor and master students. Attending this module is mandatory for later practical activities in the Institute for Theoretical Chemistry.

To participate you should have attended the TCI and TCII bachelor lectures and passed the exams. Having completed bachelor's TC-WP is advantageous but not mandatory.

The Institute for Theoretical Chemistry offers two standard experimental modules:

The experimental modules are expected to start in the 3rd or 4th week after the start of the lectures.