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

The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features...

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Detalles Bibliográficos
Autores principales: Genoni, Alessandro, Dos Santos, Leonardo H. R., Meyer, Benjamin, Macchi, Piero
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5330524/
https://www.ncbi.nlm.nih.gov/pubmed/28250952
http://dx.doi.org/10.1107/S2052252516019217

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5330524/
https://www.ncbi.nlm.nih.gov/pubmed/28250952
http://dx.doi.org/10.1107/S2052252516019217

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