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Scalar-relativistic Douglas-Kroll-Hess (DKH) Hamiltonian

Scalar-relativistic all-electron calculations can be done employing the Douglas-Kroll-Hess (DKH) Hamiltonian. Implemented for modules dscf and ridft.
$dkhorder integer

switches on DKH calculation of order integer.
$dkhparam integer

selects parameterization of the DKH Hamiltonian. Valid values are 1 (=default), 2, 3, 4, and 5.



TURBOMOLE 15888