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Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems
We investigate how the reduction of the virtual space affects coupled-cluster excitation energies at the approximate singles and doubles coupled-cluster level (CC2). In this reduced-virtual-space (RVS) approach, all virtual orbitals above a certain energy threshold are omitted in the correlation cal...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American Institute of Physics
2011
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3133567/ https://ncbi.nlm.nih.gov/pubmed/21663351 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3596729 |
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