Remarks on X-ray constrained/restrained wavefunction fitting.

Published in: Acta crystallographica Section B, Structural science, crystal engineering and materials (2022)

X-ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.

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