Electronic structure of fcc Th:: Spin-orbit calculation with 6p1/2 local orbital extension -: art. no. 153102

Ab initio electronic structure calculations of actinide compounds have a weak point when the spin-orbit coupling is treated using a scalar-relativistic basis and the second variational method due to the poor description of the 6p states. We extend the basis set of the second variational step by including relativistic p(1/2) local orbitals for the description of the 6p states. Our results show that the additional p(1/2) local orbitals significantly improve the description of actinides.