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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |