ArticleJACS Au2022
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits.
Article in JACS Au, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Harnessing the Spin-Flip Radiative Lifetimes of Optically Addressable Molecular Qubits.JACS Au · 2026Article
- Optically addressable molecular spin qubits.MRS bulletin · 2026Review
- Performance of quantum chemistry methods for a benchmark set of spin-state energetics derived from experimental data of 17 transition metal complexes (SSE17).Chemical science · 2024Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
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Authors and funding
6 authors.
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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, |
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