A density matrix renormalization group investigation on the electronic states of MnGen-/0/+ (n=1-3) clusters

MnGen-/0/+ (n = 1-3) clusters have complicated geometric and electronic structures. In this work, we explored the isomers and electronic states of MnGen-/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 MnGen-/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 MnGen-/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.

Automated summary

This study investigated the isomers and electronic states of MnGen-/0/+ (n = 1-3) clusters using various methods, finding that the DMRG-CASPT2 method with large active spaces is effective in studying transitional metal-containing clusters with strong electron correlation effects. The results demonstrated the complexity of the geometric and electronic structures of MnGen-/0/+ (n = 1-3) clusters, with strong multireference wave functions in their electronic states.