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- W4294073886 abstract "Pseudotetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional theory for computing singlet-triplet gaps and zero-field splitting (ZFS) parameters in Cr(IV) aryl complexes. We find that two multireference methods, multistate complete active space second-order perturbation theory (MS-CASPT2) and hybrid multistate pair-density functional theory (HMS-PDFT), perform better than Kohn-Sham density functional theory for singlet-triplet gaps. Despite the very small values of the ZFS parameters, both multireference methods performed qualitatively well. MS-CASPT2 and HMS-PDFT performed particularly well for predicting the trend in the ratio of the rhombic and axial ZFS parameters, |E/D|. We have also investigated the dependence and sensitivity of the calculated ZFS parameters on the active space and the molecular geometry. The methodologies outlined here can guide future prediction of ZFS parameters in molecular qubit candidates." @default.
- W4294073886 created "2022-09-01" @default.
- W4294073886 creator A5027699292 @default.
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- W4294073886 date "2022-09-01" @default.
- W4294073886 modified "2023-10-14" @default.
- W4294073886 title "Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits" @default.
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