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- W2791368073 abstract "The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory." @default.
- W2791368073 created "2018-03-29" @default.
- W2791368073 creator A5015077264 @default.
- W2791368073 date "2018-01-28" @default.
- W2791368073 modified "2023-09-25" @default.
- W2791368073 title "Singlet-triplet splittings from the virial theorem and single-particle excitation energies" @default.
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- W2791368073 doi "https://doi.org/10.1063/1.5012033" @default.
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