Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine
@article{Midgley2019CrystallographicRU, title={Crystallographic Refinement using Non-Spherical Form Factors in olex2.refine}, author={Laura Midgley and Luc J. Bourhis and Oleg V Dolomanov and Norbert Peyerimhoff and Horst Puschmann}, journal={arXiv: Chemical Physics}, year={2019} }
We have implemented a procedure that allows the use of non-spherical atomic form factors in a standard crystallographic X-Ray refinement. We outline the procedure for their use, alongside a mathematical justification of their viability.
2 Citations
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- PhysicsIUCrJ
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Deriving the atomic form factors from Hirshfeld-partitioned periodic projector augmented wave calculations shows a great benefit for H-atom bond lengths and a smaller benefit for H-atom atomic…
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