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- W1996691512 abstract "We highlight a simple strategy for computing the magnetic coupling constants, J, for a complex containing two multiradical centers. On the assumption that the system follows Heisenberg Hamiltonian physics, J is obtained from a spin-flip electronic structure calculation where only a single electron is excited (and spin-flipped), from the single reference with maximum documentclass[12pt]{minimal}begin{document}$hat{S}_z$end{document}Ŝz, M, to the M − 1 manifold, regardless of the number of unpaired electrons, 2M, on the radical centers. In an active space picture involving 2M orbitals, only one β electron is required, together with only one α hole. While this observation is extremely simple, the reduction in the number of essential configurations from exponential in M to only linear provides dramatic computational benefits. This (M, M − 1) strategy for evaluating J is an unambiguous, spin-pure, wave function theory counterpart of the various projected broken symmetry density functional theory schemes, and likewise gives explicit energies for each possible spin-state that enable evaluation of properties. The approach is illustrated on five complexes with varying numbers of unpaired electrons, for which one spin-flip calculations are used to compute J. Some implications for further development of spin-flip methods are discussed." @default.
- W1996691512 created "2016-06-24" @default.
- W1996691512 creator A5015311244 @default.
- W1996691512 creator A5078991971 @default.
- W1996691512 date "2014-10-03" @default.
- W1996691512 modified "2023-09-26" @default.
- W1996691512 title "Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required" @default.
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- W1996691512 doi "https://doi.org/10.1063/1.4896659" @default.
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