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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2403.10128 |
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| _version_ | 1866910368435011584 |
|---|---|
| author | Wang, Cong |
| author_facet | Wang, Cong |
| contents | A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim. Acta, 79, 1-42, 1991). By increasing the order of excitation operator and spin adaptation, the full configuration interaction (CI) limit is expected to be achieved. In the meanwhile, the advantages of spin-free approach in closed-shell systems: fourth-order truncation of the Baker-Campbell-Hausdorff (BCH) expansion and only $HT$-type connected terms are conserved. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_10128 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | General-order open-shell coupled-cluster method with partial spin adaptation I: formulations Wang, Cong Chemical Physics A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim. Acta, 79, 1-42, 1991). By increasing the order of excitation operator and spin adaptation, the full configuration interaction (CI) limit is expected to be achieved. In the meanwhile, the advantages of spin-free approach in closed-shell systems: fourth-order truncation of the Baker-Campbell-Hausdorff (BCH) expansion and only $HT$-type connected terms are conserved. |
| title | General-order open-shell coupled-cluster method with partial spin adaptation I: formulations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2403.10128 |