Posted by Wenli Zou on March 09, 2006 at 04:41:18:
In the Spin-Orbit coupling subsection (in the Examples section of the manual), there is a sample input for the SOC calculation of PbO molecule, in which the Douglas-Kroll keyword is also specified.
My question is whether the double counting is introduced into some parts of the relativistic terms.
If this is true, a proper process, I think, is that the non-relativistic Hamiltonian should be used, and the diagonal elements of the Hamiltonian are replaced by precomputed scalar relativistic energies.