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- W3115276038 abstract "Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were incorporated in X2C ab initio wavefunction calculations at the multireference restricted active space (RAS) level for calculations of nuclear hyperfine magnetic properties. Spin-orbit coupling was treated via RAS state interaction (SO-RASSI). The method was tested by calculations of electron-nucleus hyperfine coupling constants. The approach, implemented in the OpenMolcas program, overcomes a major limitation of a previous SO-RASSI implementation for hyperfine coupling that relied on nonrelativistic hyperfine operators [J. Chem. Theor. Comput.2015, 11, 538-549] and therefore had limited applicability. Results from calculations on systems with light and heavy main group elements, transition metals, lanthanides, and one actinide complex demonstrate reasonably good agreement with experimental data, where available, as long as the active space can generate sufficient spin polarization." @default.
- W3115276038 created "2021-01-05" @default.
- W3115276038 creator A5007821807 @default.
- W3115276038 creator A5021335185 @default.
- W3115276038 creator A5054507675 @default.
- W3115276038 date "2021-01-01" @default.
- W3115276038 modified "2023-09-29" @default.
- W3115276038 title "Electron–Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian" @default.
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