Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors

Michał Chodkiewicz, Leonid Patrikeev,Sylwia Pawlędzio,Krzysztof Woźniak, P. Lightfoot

IUCrJ（2024）

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摘要

A databank of atomic densities calculated using Hirshfeld partition has been developed which allows for refinement with similar accuracy to Hirshfeld atom refinement without the need for time-consuming wavefunction calculations.

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关键词

transferable Hirshfeld atom model,quantum crystallography,aspherical atom refinement,TAAM,HAR

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