Aspherical scattering factors for SHELXL – model, implementation and application

Lübben, J.; Wandtke, C.M.; Hübschle, C.B.; Ruf, M.; Sheldrick, G.M.; Dittrich, B.

doi:10.1107/S2053273318013840

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 1
Left: basic concept of BEDE instruction for a standard covalent bond seen from the bonding direction going from atom1 to atom2. Right: generating asphericity from Gaussian functions while avoiding atomic charges.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 75| Part 1| January 2019| Pages 50-62

https://doi.org/10.1107/S2053273318013840

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