Spring School on Computational Chemistry Basic QC hands-on

This repository contains hands-on tutorials designed for the Spring School on Computational Chemistry. The exercises use the TmoleX graphical user interface together with the TURBOMOLE engine running on Puhti. Note: TURBOMOLE requires a license, which is available for academic users on CSC supercomputers.

Preparations

• Set up TmoleX either via a browser or by installing it on your own laptop.

Tutorial 1

• Use TmoleX to prepare a geometry optimization of a small molecule at the DFT level.
• Submit the job via TmoleX to Puhti, where the actual calculation is performed.
• Use TmoleX to monitor the progress of the job.
• Use TmoleX to retrieve and analyze the results.

Tutorial 2

• Perform multiple geometry optimizations of various isomers.
• Switch to a higher-quality basis set for a single-point energy calculation.
• Benchmark resource usage by analyzing job durations relative to the resources used.
• Construct your own job template and apply it to a set of molecules.