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- W2510588285 abstract "A functional for the cumulant energy is introduced. The functional is composed of a pair-correction and static and dynamic correlation energy components. The pair-correction and static correlation energies are functionals of the natural orbitals and the occupancy transferred between near-degenerate orbital pairs, rather than the orbital occupancies themselves. The dynamic correlation energy is a functional of the statically correlated on-top two-electron density. The on-top density functional used in this study is the well-known Colle-Salvetti functional. Using the cc-pVTZ basis set, the functional effectively models the bond dissociation of H2, LiH, and N2 with equilibrium bond lengths and dissociation energies comparable to those provided by multireference second-order perturbation theory. The performance of the cumulant functional is less impressive for HF and F2, mainly due to an underestimation of the dynamic correlation energy by the Colle-Salvetti functional." @default.
- W2510588285 created "2016-09-16" @default.
- W2510588285 creator A5013626426 @default.
- W2510588285 creator A5080195640 @default.
- W2510588285 creator A5081720653 @default.
- W2510588285 date "2016-08-24" @default.
- W2510588285 modified "2023-09-25" @default.
- W2510588285 title "A cumulant functional for static and dynamic correlation" @default.
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- W2510588285 doi "https://doi.org/10.1063/1.4961243" @default.
- W2510588285 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27586903" @default.
- W2510588285 hasPublicationYear "2016" @default.
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