Premium
A density matrix renormalization group investigation on the electronic states of MnGe n −/0/+ ( n = 1–3) clusters
Author(s) -
Tran Van Tan,
Tran Quoc Tri
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26619
Subject(s) - density matrix renormalization group , atomic orbital , electronic structure , density functional theory , atomic physics , work (physics) , electron , chemistry , physics , condensed matter physics , computational chemistry , renormalization group , quantum mechanics
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.