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Our recently developed method for the calculation of indirect nuclear spin–spin coupling constants is studied in more detail. For the couplings between nuclei other than N, O, and F ͑which have lone pairs͒ the method yields very reliable results. The results for 1 J͑Si–H͒ couplings are presented and their dependence on the basis set quality is analyzed.… (More)
We report the first implementation of the calculation of electronic g-tensors by density functional methods with hybrid functionals. Spin-orbit coupling is treated by the atomic meanfield approximation. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition metal complexes have been compared using the local density… (More)
Across the bay: J((125)Te, (125)Te) spin-spin coupling is a highly sensitive probe into the electronic and geometric structure of 1,8-peri-substituted naphthalene tellurium derivatives. The coupling is related to the onset of multicenter bonding in these systems.
A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method… (More)