Computational Chemistry - Workshop

Workshop includes all practical steps from formulating the chemical/ mechanistic problem at hand as a computer-solvable problem, to running QM-calculations on the HPC-Cluster to analysing and presenting the results.

Software used: Putty, Gabedit, Gaussian09, GaussView

OS: Linux, Windows

Chemistry content: mostly organic reactions

Calculations: geometry optimization, thermodynamic data, identification of stationary points, reaction coordinate diagrams, spectroscopic data, closed-shell vs. open-shell, multireference systems, etc.