Blar i forfatter "Hrobárik, Peter"
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Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects
Gohr, Sebastian; Hrobárik, Peter; Repisky, Michal; Komorovsky, Stanislav; Ruud, Kenneth; Kaupp, Martin (Journal article; Tidsskriftartikkel; Peer reviewed, 2015-12-04)The four-component matrix Dirac-Kohn-Sham (mDKS) implementation of EPR g- and hyperfine A-tensor calculations within a restricted kinetic balance framework in the ReSpect code has been extended to hybrid functionals. The methodology is validated for an extended set of small 4d1 and 5d1 [MEXn] q systems, and for a series of larger Ir(II) and Pt(III) d7 complexes (S=1/2) with particularly ... -
Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts
Di Remigio, Roberto; Repisky, Michal; Komorovsky, Stanislav; Hrobárik, Peter; Frediani, Luca; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-01-01)The description of chemical phenomena in solution is as challenging as it is im- portant for the accurate calculation of molecular properties. Here, we present the implementation of the polarizable continuum model (PCM) in the four-component Dirac–Kohn–Sham density functional theory framework, o ↵ ering a cost-e ↵ ective way to concurrently model solvent and relativistic e ↵ ects. The ...