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What does the "spin-orbit pseudopotential" exactly mean? Should I use both Dirac-Fock and spin-orbit potential to include the spin-orbit effect? If yes, how can I use both in Gaussian?

Hi Blazej,

Solving the Schroedinger equation with Dirac-Fock AREP pseudopotentials will result in the inclusion of scalar relativistic effects (i.e. mass polarization
term, mass velocity term, Darwin terms, and retardation terms), but not spin-orbit potentials.

The spin-orbit data given in the CASINO library can be used in addition to the pseudopotentials to describe the fine structure, and this should make results more accurate BUT almost no packages use them. I wouldn't bother unless your research is specifically about this.

Cheers,
Mike

hi

I've just come across this email from long ago, and I happen to be looking at a topic related to pseudopotentials that include spin-orbit effects

it is probably unrelated to the interest of the person asking, but, I would like to mention HGH pseudopotentials (Hartwigsen, Goedecker and Hutter, 1998) which are norm-conserving and they include spin-orbit effects (as an option). You can find the HGH pseudopotentials for many elements in the website www.abinit.org

regards

Manuel