I am doing electronic properties by inclusion of the spin orbit coupling. I have one polarized gas like oxygen, so I need to do spin polarized dos for my system with the inclusion of SOC. If anyone has an idea about this, so please let me know.
Thanks
hi,
If your performing non-periodic DFT calculations, you can use Complete Active Space Multiconfiguration SCF. For more details check the link below
http://www.gaussian.com/g_tech/g_ur/k_casscf.htm
Do a standard calculation with default spin and charge. Then change the spin state to desired spin with gview and run the job. For comparison do an optimization with UKS alone without CASSCF.
Generally, NO.
The term "spin polarized calculations" assumes that the spatial and spin coordinates in one-electron eigenfunctions are separable, i.e. each one-electron eigenstate is characterized with definite value of one-electron spin projection, being either "state-spin up" or "state-spin down". As we include spin-orbital coupling in the Hamiltonian, it is no longer so. The one-electron eigenstates will be then the linear combinations of "spin up/down states", being neither "spin up", nor "spin down" states, so, it would make no sense to tell about "spin polarization", - in general.
Hi,
I have this problem too. Could you tell me what you did?
Thank you so much.
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