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Spring School on Computational Chemistry Basic QC hands on

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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

  • Setting up TmoleX either via a Browser or by installing it on your own laptop
  • 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
  • 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