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- W2015053669 abstract "We present a self-consistent field algorithm for the restricted open-shell Kohn–Sham method which can be used to calculate excited states that have the same spatial symmetry as the corresponding ground states. The method is applied to π–π* transitions in polyenes, cyanines, and protonated imines. Excitation energies obtained with gradient corrected functionals are found to be significantly redshifted; the shift is constant within a homologous series. Planar excited state geometries have been optimized for all systems." @default.
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- W2015053669 date "2003-11-21" @default.
- W2015053669 modified "2023-10-18" @default.
- W2015053669 title "Restricted open-shell Kohn–Sham theory for π–π* transitions. I. Polyenes, cyanines, and protonated imines" @default.
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- W2015053669 doi "https://doi.org/10.1063/1.1623742" @default.
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