Electronic structures of <scp>NbGen</scp>−/0/+ (<scp>n</scp> = 1–3) clusters from multiconfigurational <scp>CASPT2</scp> and density matrix renormalization group<scp>‐CASPT2</scp> calculations

Tran, Quoc Tri

doi:10.1002/jcc.26420

Cited by 9 publications

(2 citation statements)

References 58 publications

(87 reference statements)

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“…The maximum of renormalized states (m) in the DMRG calculation was set to 1500 because the relative energies of the electronic states are stable starting from this m value in the case of NbGe −/0/+ and MnGe −/0/+ clusters. 28,29 The wave functions for conventional CASPT2 and DMRG-CASPT2 were created in the CASSCF and DMRG-SCF calculations, respectively. The CASSCF and DMRG-SCF active spaces of CoSi n −/0/+ (n = 1−3) were selected based on the valence 3d, 4d, and 4s of Co and 3s and 3p of Si.…”

Section: Computational Detailsmentioning

confidence: 90%

“…22−27 The density matrix renormalization group-CASPT2 method (DMRG-CASPT2) was applied to study the electronic states of NbGe n −/0/+ (n = 1− 3) and MnGe n −/0/+ (n = 1−3) with active spaces containing up to 23 orbitals. 28,29 In this work, we applied the DMRG-CASPT2, the conventional CASPT2, and the DFT methods to investigate the electronic states of CoSi n −/0/+ (n = 1−3) clusters. The leading configurations, bond distances, vibrational frequencies, normal modes, and relative energies of the electronic states were calculated.…”

Section: Introductionmentioning

confidence: 99%

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Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Tran

2021

J. Phys. Chem. A

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Density matrix renormalization group-CASPT2 (DMRG-CASPT2), CASPT2, and density functional theory are employed to describe the complicated geometrical and electronic structures of CoSi n –/0/+ (n = 1–3) clusters. The active spaces of DMRG-CASPT2 are extended to 23 orbitals. The DMRG-CASPT2 method with such large active spaces is reasonable to provide highly accurate relative energies of the electronic states. The pure BP86, PBE, and TPSS functionals appear to be suitable to compute the relative energies of the electronic states of cobalt-doped silicon clusters. The leading configurations, bond distances, vibrational frequencies, normal modes, and relative energies of the electronic states are reported. The electron detachment energies of the removals of one electron from the anionic and neutral clusters are estimated. All six bands in the photoelectron spectrum of CoSi3 – are interpreted based on the computed electron detachment energies and Franck–Condon factor simulations.

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Section: Computational Detailsmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Tran

2021

J. Phys. Chem. A

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Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

Wang

Yang

Lin

2022

Int J of Quantum Chemistry

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A comparison of theoretical and experimental properties is the most effective strategy for determining the global minimum (GM) because there is no experimental method to directly test the GM structure of clusters by now. The molecular and electronic structures and properties of Sc-doped germanium anion clusters were explored via quantum chemistry calculations using mPW2PLYP scheme and unprejudiced structural searching technique ABCluster. Isomers are determined by ABCluster structural searches, followed by reoptimization of a great number of candidate geometries. The simulated photoelectron spectra for the GM structures match with those measured in experiment, suggesting that the current most stable structures are existence in the experiment. The molecular structural evolution modes appear as follows: as the cluster size n increases, the growth patterns are from the Sc-linked geometry (n = 10, 11) in which the Sc atom acts as a linker (Sc atom connects two Ge sub-clusters) to the Sc-encapsulated form (n = 13-17) in which the Sc atom is settled in the core of the Ge-cage framework. Besides, the properties including stability, HOMO-LUMO gap, charge transfer, IR, Raman, and UV-Vis spectra were calculated. The Raman spectra are red-shifted from the Sc-linked to Sc-encapsulated configurations. The analyses of stability, HOMO-LUMO gap, and UV-Vis spectra revealed that the ScGe 16 À nanocluster could be the most suitable building block for further development as potential optoelectronic materials such as solar cell.

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Low‐lying states of TaGe^−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations

Tran

Tri

Thao

et al. 2021

Vietnam Journal of Chemistry

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The low‐lying states of TaGe−/0/+ clusters have been investigated with the CASPT2 and DMRG‐CASPT2 methods. The DMRG‐CASPT2 method with an active space of 20 orbitals is expected to provide highly accurate relative energies of the electronic states. The leading configurations, bond distances, bond orders, vibrational frequencies, atomic charges, and relative energies of the electronic states are reported. The ground states of TaGe−/0/+ clusters are respectively predicted as the 3Δ, 4Φ, and 5Δ. The atomic charges of Ta in these ground states are more positive than those of the Ge atom. The electron detachment energies of the anionic and neutral clusters are estimated to be 1.62 and 6.84 eV. The Franck‐Condon factor simulations for the detachments of one electron from the anionic and neutral clusters exhibit extensively vibrational progressions because of the large structural difference between the initial and the final state.

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Electronic structures of NbGe_n^−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations

Cited by 9 publications

References 58 publications

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

Low‐lying states of TaGe^−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations

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Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations

Cited by 9 publications

References 58 publications

Electronic States of CoSin–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Electronic States of CoSin–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGen− (n = 6–17) anion clusters: A DFT insight

Low‐lying states of TaGe−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations

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Electronic structures of NbGe_n^−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Electronic States of CoSi_n^–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations

Geometric evolution, electronic structure, and vibrational properties of ScGe_n⁻ (n = 6–17) anion clusters: A DFT insight

Low‐lying states of TaGe^−/0/+ clusters from the CASPT2 and DMRG‐CASPT2 calculations