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Showing 1 to 1 of 1 for “"DKH"”.
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Development, validation, and application of new relativistic methods for all-electron unrestricted two-component calculations of EPR parameters
… within the Douglas-Kroll-Hess (DKH) framework, which has simplified the picture-change consistent transformation of first-order property operators in the DKH approach, making the implementation feasible. This has enabled us to implement the first all-electron scalar relativistic …