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Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states
We evaluate the performance of approaches that combine coupled-cluster and perturbation theory based on a predefined active space of orbitals. Coupled-cluster theory is used to treat excitations that are internal to the active space and perturbation theory is used for all other excitations, which ar...
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| Gepubliceerd in: | Mol Phys |
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| Hoofdauteurs: | , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2020
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7985847/ https://ncbi.nlm.nih.gov/pubmed/33762778 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/00268976.2020.1808726 |
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