X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review

Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan (2022). X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review. Acta crystallographica Section B, 78(3), pp. 312-332. International Union of Crystallography 10.1107/S2052520622004097

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The X-ray constrained wavefunction (XCW) procedure for obtaining an
experimentally reconstructed wavefunction from X-ray diffraction data is
reviewed. The two-center probability distribution model used to perform
nuclear-position averaging in the original paper [Grimwood & Jayatilaka (2001).
Acta Cryst. A57, 87–100] is carefully distinguished from the newer one-center
probability distribution model. In the one-center model, Hirshfeld atoms are
used, and the Hirshfeld atom based X-ray constrained wavefunction
(HA-XCW) procedure is described for the first time, as well as its efficient
implementation. In this context, the definition of the related X-ray wavefunction
refinement (XWR) method is refined. The key halting problem for the XCW
method – the procedure by which one determines when overfitting has occurred
– is named and work on it reviewed

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