TY - JOUR
T1 - Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals
T2 - The singdoublet and tripdoublet states of the ethylene cation
AU - Yang, Likun
AU - Grofe, Adam
AU - Reimers, Jeffrey
AU - Gao, Jiali
N1 - Funding Information:
We thank the National Natural Science Foundation of China for supporting this research under grants 11674212 and 91541124 , and the Ministry of Science and Technology under grant 2018YFB0203400 .
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/12
Y1 - 2019/12
N2 - 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.
AB - 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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U2 - 10.1016/j.cplett.2019.136803
DO - 10.1016/j.cplett.2019.136803
M3 - Article
AN - SCOPUS:85072762795
SN - 0009-2614
VL - 736
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 136803
ER -