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Zero-Field Splitting Parameters from Four-Component Relativistic Methods
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DOI：10.1021/acs.jctc.8b00910.png)
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摘要
En 中文
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 wave functions. 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 avoidance of state truncation are of greater importance.
Keyword:
TRANSITION-METAL-COMPLEXES
MULTICONFIGURATIONAL PERTURBATION-THEORY
SELF-CONSISTENT-FIELD
ZETA BASIS-SETS
ELECTRONIC-STRUCTURE CALCULATIONS
SLOW MAGNETIC-RELAXATION
AUXILIARY BASIS-SETS
KINETIC BALANCE
QUADRUPLE-ZETA
TRIPLE-ZETA
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期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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