dc.contributor.author | Gulania, Sahil | |
dc.contributor.author | Kjønstad, Eirik Fadum | |
dc.contributor.author | Stanton, John F. | |
dc.contributor.author | Koch, Henrik | |
dc.contributor.author | Krylov, Anna I. | |
dc.date.accessioned | 2024-03-07T11:14:43Z | |
dc.date.available | 2024-03-07T11:14:43Z | |
dc.date.created | 2021-08-19T12:40:01Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Journal of Chemical Physics. 2021, 154 (11), 114115-1-114115-18. | en_US |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | https://hdl.handle.net/11250/3121415 | |
dc.description.abstract | We report a production-level implementation of the equation-of-motion (EOM) coupled-cluster (CC) method with double electron-attaching (DEA) EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to the EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we compare EOM-DEA-CCSD wave functions with wave functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD is capable of treating diradicals, bond-breaking, and some types of conical intersections. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | AIP | en_US |
dc.title | Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks | en_US |
dc.title.alternative | Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks | en_US |
dc.type | Journal article | en_US |
dc.description.version | submittedVersion | en_US |
dc.source.pagenumber | 114115-1-114115-18 | en_US |
dc.source.volume | 154 | en_US |
dc.source.journal | Journal of Chemical Physics | en_US |
dc.source.issue | 11 | en_US |
dc.identifier.doi | 10.1063/5.0041822 | |
dc.identifier.cristin | 1927278 | |
dc.relation.project | Norges forskningsråd: 275506 | en_US |
dc.relation.project | Norges forskningsråd: 263110 | en_US |
cristin.ispublished | true | |
cristin.fulltext | preprint | |
cristin.qualitycode | 1 | |