Posted by Bernd Schiimelpfennig on April 12, 2007 at 15:41:58:
In Reply to: In MOLCAS 6.2, which method was used for the calculation of spin orbit coupling (SOC)? posted by yy on February 28, 2007 at 07:53:45:
: In MOLCAS 6.2, which method was used for the calculation of spin orbit coupling (SOC)?
Hi YY,
your question is not quite clear to me, do you want to have details about the Hamiltonian or the how the wavefunctions are coupled by the SO-operator?
MOLCAS uses a one-centre approximation with a mean-field type SO-operator. You might want to check the original article:
B.A. Hess, C.M. Marian, U. Wahlgren and O. Gropen, Chem. Phys. Lett 251 (1996) 265-271
Depending on including scalar relativity (Douglas-Kroll-Hess) or no scalar relativity at all, either the Breit-Pauli SO-operator or the no-pair version obtained from a free.particle FW-transformation are used automatically.
Cheers,
Bernd