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Figure 4
Comparison of the electron densities obtained with the Sakata–Sato and Cambridge algorithms. (a) For a flat prior, and (b) for a procrystal prior. A section through the plane of the oxalic acid molecule is shown. Contour lines at intervals 2n, [n = -2,\ldots,5], indicate [\rho^{\rm true}]. The values of equation (13)[link] are represented on a greyscale. Light tones mark areas where the Cambridge algorithm produces better density values and dark tones mark areas where the Sakata–Sato algorithm produces better values. Computations were performed with BayMEM employing the data set n1r1.00 (for details, see Palatinus & van Smaalen, 2002BB19).

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ISSN: 2053-2733
Volume 59| Part 5| August 2003| Pages 459-469
doi:10.1107/S010876730301434X
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