relativistic effects and picture change of dft properties ?

[Miro]

Hello,

judging from https://nwchemgit.github.io/Relativistic-All-electron-Approximations.html  , I guess the spin-free DKH2 transformation is implemented only for the electronic Hamiltonian (its one-electron part), but not for property operators, right ?

This means NMR shielding and spin-spin coupling in NWChem is calculated using nonrelativistic operators, right ?

Best, 

Miro

[niri....@gmail.com]

Hi Miro,

Yes, that is true for the DKH implementation. However, magnetic resonance properties can be computed with zora.

I would recommend using the model potential approach when you use zora (and properties). Let us know if you have any additional questions.

Best,

-Niri

Niri Govind

Pacific Northwest National Laboratory