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- W4214709871 abstract "Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of an approach using densities derived from projector augmented wave (PAW) densities with three-dimensional periodic boundary conditions for HAR. The results show an improvement over refinements that neglect the crystal environment or treat it classically, while being on a par with non-periodic approximations for treating the solid-state environment quantum mechanically. A suite of functionals were evaluated for this purpose, showing that the SCAN and revSCAN functionals are most suited to these types of calculation." @default.
- W4214709871 created "2022-03-02" @default.
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- W4214709871 date "2022-02-26" @default.
- W4214709871 modified "2023-10-13" @default.
- W4214709871 title "Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions" @default.
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- W4214709871 doi "https://doi.org/10.1107/s2052252522001385" @default.
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