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• W1973137718 endingPage "4069" @default.
• W1973137718 startingPage "4060" @default.
• W1973137718 abstract "A Kohn–Sham-like formalism is introduced for the treatment of excited singlet states. Motivated by ideas of Ziegler’s sum method and of restricted open-shell Hartree–Fock theory, a self-consistent scheme is developed that allows the efficient and accurate calculation of excited state geometries. Vertical as well as adiabatic excitation energies for the n→π* transitions of several small molecules are obtained with reasonable accuracy. As is demonstrated for the cis-trans isomerization of formaldimine, our scheme is suited to perform molecular dynamics in the excited singlet state. This represents a first step towards the simulation of photochemical reactions of large systems." @default.
• W1973137718 created "2016-06-24" @default.
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• W1973137718 creator A5045830246 @default.
• W1973137718 creator A5064028291 @default.
• W1973137718 creator A5072717593 @default.
• W1973137718 date "1998-03-08" @default.
• W1973137718 modified "2023-10-17" @default.
• W1973137718 title "Molecular dynamics in low-spin excited states" @default.
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• W1973137718 doi "https://doi.org/10.1063/1.475804" @default.
• W1973137718 hasPublicationYear "1998" @default.
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