Chemistry-Computer-Laboratory (LINUX)

The computer laboratory with its LINUX system is located in room O27/1404 and is equipped with chemistry relevant software. The laboratory is available to the students for training and free practicing. To enter the computer laboratory a valid chip card is needed (there are no fixed opening hours).

The computer laboratory consists of 16 Linux PCs (Intel Core i5-3470 Quad/CPU 3.2 GHz, 8 GB RAM, 23-inch screen) and one lecturer PC with a permanently connected video projector for presentations and demonstrations. 

Software in the Chemistry Computer Laboratory (Linux)

The chemistry-computer laboratory is operated under the LINUX operating system. In addition to the standard KIZ software installation, for example,

  • Standard packages openSUSE incl. OpenOffice
  •  KDE and GNOME desktops (user interfaces)
  •  Maple (computer algebra)
  •  Mathlab (data analysis and visualisation system)
  •  Mathematica (computer algebra)
  •  PGI (Portland Group Compiler Suite)
  •  NAG C- and FORTRAN libraries

There is the following chemical software available:

Chemical information and database:

Computational chemistry, molecular modeling and visualisation:

  • Gaussian (program package for quantum chemical calculations)
  • GaussView  (graphical user interface for Gaussian)
  • Molpro (quantum chemistry program)
  • Orca (quantum chemistry program with emphasis in spectroscopy)
  • Dacapo (total energy program based on density functional theory)