Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

What is it about?

We test different quantum chemical models against the experimentally observable electron density of molecules to see which model provides the best results. We do so by testing all possible combinations of options available in the software framework tested: NoSpherA2. We showed that Hartree Fock methods perform better than anticipated and that solvation models help overcome the assumption of single-molecule calculations.

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Why is it important?

The presented results show which models provide reliable results in Hirshfeld Atom Refinement and which options are to be avoided. This also helps develop robust data analysis protocols and provides a reference for new applications.