Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

Genoni, A.; Dos Santos, L.H.R.; Meyer, B.; Macchi, P.

doi:10.1107/S2052252516019217

Figure 1
Possible X-ray constrained wavefunctions obtainable using different types of structure factors as constraints. The effects potentially captured by these X-ray constrained wavefunctions are also indicated.

IUCrJ

Volume 4| Part 2| March 2017| Pages 136-146

ISSN: 2052-2525

https://doi.org/10.1107/S2052252516019217

MATERIALS | COMPUTATION

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