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• W3130668841 abstract "Abstract MnGe n −/0/+ ( n = 1–3) clusters have complicated geometric and electronic structures. In this work, we explored the isomers and electronic states of MnGe n −/0/+ ( n = 1–3) clusters by using density functional theory, CASPT2, and DMRG‐CASPT2 methods. The DMRG‐CASPT2 method with active spaces up to 23 orbitals could provide accurate relative energies of the low‐lying states. The results showed that the electronic states of MnGe n −/0/+ ( n = 1–3) have strong multireference wave functions. The hybrid PBE0 functional was sufficient to calculate the relative energies of the electronic states of manganese‐doped germanium clusters. The leading configurations, bond distances, bond orders, harmonic vibrational frequencies, relative energies, and electron detachment energies of the relevant electronic states of MnGe n −/0/+ ( n = 1–3) were reported. The computational results in this work showed that the DMRG‐CASPT2 method with large active spaces can be employed to study the structures and properties of transitional metal‐containing clusters with strong electron correlation effects." @default.
• W3130668841 created "2021-03-01" @default.
• W3130668841 creator A5022606198 @default.
• W3130668841 creator A5067056966 @default.
• W3130668841 date "2021-02-15" @default.
• W3130668841 modified "2023-10-18" @default.
• W3130668841 title "A density matrix renormalization group investigation on the electronic states of <scp> MnGe _<i>n</i> </scp> ^−/0/+ ( <i>n</i> = 1–3) clusters" @default.
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• W3130668841 doi "https://doi.org/10.1002/qua.26619" @default.
• W3130668841 hasPublicationYear "2021" @default.
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