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- W4288687110 abstract "Vertical core excitation energies are obtained using a combination of the ΔSCF method and the diagonal second-order self-energy approximation. These methods are applied to a set of neutral molecules and their anionic forms. An assessment of the results with the inclusion of relativistic effects is presented. For core excitations involving delocalized symmetry orbitals, the applied composite method improves upon the overestimation of ΔSCF by providing approximate values close to experimental K-shell transition energies. The importance of both correlation and relaxation contributions to the vertical core-excited state energies, the concept of local and nonlocal core orbitals, and the consequences of breaking symmetry are discussed." @default.
- W4288687110 created "2022-07-30" @default.
- W4288687110 creator A5007739370 @default.
- W4288687110 creator A5082427922 @default.
- W4288687110 date "2022-08-24" @default.
- W4288687110 modified "2023-10-15" @default.
- W4288687110 title "Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies" @default.
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- W4288687110 doi "https://doi.org/10.1063/5.0100638" @default.
- W4288687110 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36050021" @default.
- W4288687110 hasPublicationYear "2022" @default.
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