Acta crystallographica Section B, Structural science, crystal engineering and materials, 2022-06, Vol.78 (3-1), p.298-304
2022
Details
- Autor(en) / Beteiligte
- Titel
- Remarks on X‐ray constrained/restrained wavefunction fitting
- Ist Teil von
- Acta crystallographica Section B, Structural science, crystal engineering and materials, 2022-06, Vol.78 (3-1), p.298-304
- Ort / Verlag
- 5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography
- Erscheinungsjahr
- 2022
- Link zum Volltext
- Quelle
- Wiley Online Library Journals Frontfile Complete
- Beschreibungen/Notizen
- 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. Some comments concerning the meaning and significance of X‐ray constrained/restrained wavefunctions are given.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 2052-5206, 2052-5192eISSN: 2052-5206, 1600-5740DOI: 10.1107/S2052520622004164Titel-ID: cdi_hal_primary_oai_HAL_hal_03702033v1