N-representable one-electron reduced density matrix reconstruction with frozen core electrons

Yu, S.; Gillet, J.-M.

doi:10.1107/S2053273324001645

Acta Crystallographica Section A
Acta Crystallographica
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Figure 4
(a) Deformation density on the C–O–N reference plane (left) and reconstruction with 0 K 1% noisy data (right). (b) Deformation density reconstructed from 50 K 1% noisy data with (left) and without (right) core-electron and symmetry restrictions. The contours are drawn at the same levels as in Fig. 2

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ISSN: 2053-2733

Volume 80| Part 3| May 2024| Pages 249-257

https://doi.org/10.1107/S2053273324001645

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