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 ...