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Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells |
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| Authors: | John A. Gomez Mahlet Molla Alejandro J. Garza Thomas M. Henderson Gustavo E. Scuseria |
| Affiliation: | 1. Department of Chemistry, Rice University, Houston, TX, USA;2. Applied Physics Graduate Program, Rice University, Houston, TX, USAjag20@rice.edu!["ORCID]({"type":"image","src":"/templates/jsp/images/orcid.png"} "\"ORCID") https://orcid.org/0000-0001-6623-3702;4. The Dow Chemical Company, Midland, Michigan, USA;5. Department of Physics and Astronomy, Rice University, Houston, TX, USA |
| Abstract: | |
| Keywords: | Electron correlation coupled-cluster theory singlet-triplet splittings barrier heights density functional theory |