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- W1976605395 abstract "The first two-component relativistic density-functional approach for the calculation of electronic g-tensors is reported that includes spin polarization using noncollinear spin-density functionals. The method is based on the relativistic Douglas-Kroll-Hess Hamiltonian and has been implemented into the ReSpect program package. Using three self-consistent-field calculations with orthogonal orientations of total magnetization J, the full g-matrix may be obtained. In contrast to previous spin-restricted two-component treatments, results with the new approach agree excellently with spin-polarized one-component calculations for light-atom radicals. Additionally, unlike one-component approaches, the method also reproduces successfully the negative Δg‖-values of heavy-atom Σ2 radicals and the negative Δg⊥ components in cysteinyl. The new method removes effectively the dilemma existing up to now regarding the simultaneous inclusion of spin polarization and higher-order spin-orbit effects in g-tensor calculations. It is straightforwardly applicable to higher than doublet spin multiplicities and has been implemented with hybrid functionals." @default.
- W1976605395 created "2016-06-24" @default.
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- W1976605395 date "2005-12-22" @default.
- W1976605395 modified "2023-10-03" @default.
- W1976605395 title "Relativistic two-component calculations of electronic g-tensors that include spin polarization" @default.
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- W1976605395 doi "https://doi.org/10.1063/1.2135290" @default.
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