[Wien] Spin moment when spin orbit coupling is considered

[tran at theochem.tuwien.ac.at]

Hi,

No. :MM is only the spin component. The total is :MM + :ORB

F. Tran

On Fri, 20 Nov 2015, Madhav Ghimire wrote:

> Dear all,
>      I have been working on 5d systems . Since the atoms bears strong
> spin-orbit coupling, I performed the DFT calculations considering SOC
> effects.
> 
> I assume that when I use grep :MM case.scf (from the above calculations),
> the net (spin+orbital) moment of the compound is obtained.
> In order to get the spin moment, using grep :ORB case.scf I obtain the
> orbital moment and then subtract it from the net moment.
> 
> Can someone confirm if my assumption is correct or we have another way to
> obtain the spin moment when SOC is considered.
> 
> Thank you in advance
> 
> Best regards,
> Madhav Ghimire
> 
>