Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme : An extension to the study of open-shell systems
This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2020 |
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| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:153 |
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| Enthalten in: |
The Journal of chemical physics - 153(2020), 8 vom: 28. Aug., Seite 084101 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Oña, Ofelia B [VerfasserIn] |
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| Anmerkungen: |
Date Revised 02.09.2020 published: Print Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1063/5.0020581 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM314458484 |
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| 100 | 1 | |a Oña, Ofelia B |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction scheme |b An extension to the study of open-shell systems |
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| 500 | |a Date Revised 02.09.2020 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a This work proposes to describe open-shell molecules or radicals using the framework of the doubly occupied configuration interaction (DOCI) treatments, so far limited to closed-shell system studies. The proposal is based on considering molecular systems in singlet states generated by adding extra hydrogen atoms located at infinite distance from the target radical system. The energy of this radical is obtained by subtracting the energies of the dissociated hydrogen atoms from that provided by the two-electron reduced density matrix corresponding to the singlet state system in the DOCI space, which is variationally calculated by imposing a set of N-representability conditions. This method is numerically assessed by describing potential energy curves and reduced density matrices in selected ionic and neutral open-shell systems in the doublet spin symmetry ground state | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Torre, Alicia |e verfasserin |4 aut | |
| 700 | 1 | |a Lain, Luis |e verfasserin |4 aut | |
| 700 | 1 | |a Alcoba, Diego R |e verfasserin |4 aut | |
| 700 | 1 | |a Ríos, Elías |e verfasserin |4 aut | |
| 700 | 1 | |a Massaccesi, Gustavo E |e verfasserin |4 aut | |
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