7. Troubleshooting, Pitfalls, Traps#

If you routinely use electronic structure methods, there is probably not one week passing without a run crashing, leaving you puzzled by a (sometimes mysterious) error message. Even if your run completes successfully, this will not necessarily mean that your results are meaningful (the principle garbage in, garbage out applies); the method that you used may in the end turn out to have been an inappropriate choice. This brief exercise deals with the most important error messages you may encounter.

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🎯 Learning goals

Become familiar with common errors which occur during computational chemistry calculations

Determine the types of systems which need dispersion corrections with DFT

Evaluate how integration grid size can affect calculation accuracy

📖 Chapter in script

Chapter 8 - DFT

📚 Resources

The devil in the details by Pierpaolo Morgante & Roberto Peverati: A 2020 Review

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry by Markus Bursch, Jan-Michael Mewes, Andreas Hansen & Stefan Grimme: A 2022 Review