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Figure 1
Comparison of the HAR (top) and ReCrystal (bottom) procedures. The methods differ mainly in the treatment of the aspherical atomic charge density. The former method uses Hirshfeld atoms. The latter method uses multipole parameters from the Hansen–Coppens multipole model. (1) Generation of a (periodic) wavefunction; (2) generation of aspherical atomic form factors; (3) refinement of x, y, z and ADPs with fixed theoretical aspherical atomic form factors; and (4) convergence test: negative: calculation of new periodic wavefunction using the refined (x, y, z) values, positive: end of refinement.

IUCrJ
Volume 12| Part 3| May 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525002040