Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: The singdoublet and tripdoublet states of the ethylene cation
- Publication Type:
- Journal Article
- Citation:
- Chemical Physics Letters, 2019, 736
- Issue Date:
- 2019-12-01
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© 2019 Elsevier B.V. Multistate density functional theory (MSDFT) is extended to facilitate treatment of situations involving more than two open-shell electrons. The method is applied to determine energies for the two doublet state (tripdoublet and singdoublet) and the quartet-state components that arise when two electrons of one spin type and one electron of the other singly occupy three orbitals. A test system, the (π,π*) excitation of the ethylene cation, is utilized, with MSDFT delivering energies that are numerically superior to those from time-dependent density-functional theory (TD-DFT) and states free from spin contamination.
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