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- W2890466838 abstract "We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit coupled states. We make use of a multi-state implementation of relativistic complete active space perturbation theory (CASPT2), partially contracted N-electron valence perturbation theory (NEVPT2), and multi-reference configuration interaction theory (MRCI), all with the fully internally contracted ansatz. A mapping is performed from the Dirac Hamiltonian to the pseudospin Hamiltonian, using correlated energies and the magnetic moment matrix elements of the reference wavefunctions. Direct spin-spin coupling is naturally included through the full 2-electron Breit interaction. Benchmark calculations on chalcogen diatomics and pseudotetrahedral cobalt(II) complexes show accuracy comparable to the commonly used state-interaction with spin-orbit (SI-SO) approach, while tests on a uranium(III) single-ion magnet suggest that for actinide complexes the strengths of our approach through the more robust treatment of spin-orbit effects and the avoidence of state truncation are of greater importance." @default.
- W2890466838 created "2018-09-27" @default.
- W2890466838 creator A5072031636 @default.
- W2890466838 creator A5088573664 @default.
- W2890466838 date "2019-01-28" @default.
- W2890466838 modified "2023-10-02" @default.
- W2890466838 title "Zero-Field Splitting Parameters from Four-Component Relativistic Methods" @default.
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- W2890466838 doi "https://doi.org/10.1021/acs.jctc.8b00910" @default.
- W2890466838 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30689942" @default.
- W2890466838 hasPublicationYear "2019" @default.
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