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Figure 11
Change in the electron density from the usual RHF ansatz for various procedures due to: (a) the inclusion of point charges reproducing the Hirshfeld atom charges and dipoles, placed on all atoms on all molecules with one atom within a radius of 8 Å of the six-water cluster moiety [Point charges were calculated and updated self-consistently from the atoms in the central moiety during the SCF cycles.]; (b) the inclusion of correlation effects via the CCSD calculation [reproduced Fig. 10[link](c)]; (c) the XCW fitting procedure on all data sets at λmin [reproduced Fig. 9[link](d)]; (d) the XCW fitting procedure on all data sets at λmin, with point charges included [as in (a)].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 78| Part 3| June 2022| Pages 397-415
https://doi.org/10.1107/S2052520622004103
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