Spring School on Computational Chemistry Basic QC hands-on

This repository contains hands-on tutorials to be done using the TmoleX graphical user interface and the TURBOMOLE engine running on a Puhti. Note, that the latter requires a license, which is available for academic users on CSC supercomputers

Preparations

• Setting 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 DFT level
• Submit the job via TmoleX to Puhti, where the actual calculation is done
• Use TmoleX to monitor the progress of the job
• Use TmoleX to retreive and analyze the results

Tutorial 2

• Multiple geometry optimizations of a number of isomers
• Switch to a higher quality basis set for a single point energy calculation
• Benchmark resource usage by looking at how long the jobs take vs used resources
• Construct your own job template and apply it to a set of molecules