Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming

De Bruyne, B.; Gillet, J.-M.

doi:10.1107/S2053273319015870

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 6
SF-only inferred deformation density map in a plane including the O—C—O bonding (left) and spin-traced 1-RDM $[\widehat{\Gamma}({\bf r}, {\bf r}')]$ along the O—C—O bonding (right). Contours at intervals of ±0.01 × 2ⁿ a.u.⁻³ (n = 0–20): positive and negative contours are blue solid lines and red dashed lines, respectively.

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 76| Part 1| January 2020| Pages 1-6

https://doi.org/10.1107/S2053273319015870

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