Software in the Chemistry Computer Laboratory (Linux)
The chemistry-computer laboratory is operated under the LINUX operating system openSUSE 12.1. In addition to the standard KIZ software installation, for example,
- Standard packages openSUSE 12.1 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:
- Cambridge Structural Database (donation of Dr. Barbara Mez-Starck-Foundation Freiburg): database for organic and organometallic crystal structures
- Mercury 3.0 (crystal structure visualisation)
- Vista 2.1 (spreadsheet program for statistical analysis of crystal data)
- IsoStar (module of the Cambridge Structural Database about intermolecular interactions, e.g. in protein crystals)
Computational chemistry, molecular modeling and visualisation:
- http://www.gaussian.com/Gaussian 03 (program package for quantum chemical calculations)
- GaussView 4.1.2 (graphical user interface for Gaussian 03)
- Molpro 2006.1 (quantum chemistry program)
- Orca 2.6.35 (quantum chemistry program with emphasis in spectroscopy)
- Dacapo 2.7.7 (total energy program based on density functional theory)