X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review
Publisher DOI
PubMed ID
35695105
Abstract
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
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
Date Issued
2022
Publication Type
Article
Language(s)
en
Author(s)
Davidson, Max L. | |
Jayatilaka, Dylan |
Additional Credits
Journal
Acta crystallographica Section B
Publisher
International Union of Crystallography
ISSN
2052-5206
Access(Rights)
restricted