Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

[Image: see text] We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree–Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and parity inversion symmetries, which are, how...

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Detalles Bibliográficos
Autores principales: Feldmann, Robin, Baiardi, Alberto, Reiher, Markus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10614303/
https://www.ncbi.nlm.nih.gov/pubmed/37831620
http://dx.doi.org/10.1021/acs.jpca.3c04822

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10614303/
https://www.ncbi.nlm.nih.gov/pubmed/37831620
http://dx.doi.org/10.1021/acs.jpca.3c04822

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