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Remarks on X‐ray constrained/restrained wavefunction fitting
Author(s) -
Bürgi Hans-Beat,
Gei Alessandro
Publication year - 2022
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520622004164
Subject(s) - wave function , limiting , function (biology) , meaning (existential) , physics , mathematics , quantum mechanics , psychology , engineering , mechanical engineering , evolutionary biology , psychotherapist , biology
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.