spinpol calculation

[icamps]

Hi,

I would like to know how to implement/configure the spin polarized calculations. From the xtb -h command, we have this info:

spinpol,
    enables spin-polarization for xTB methods (tblite required)

But I didn't find anything else in the documentation. Any help will be highly appreciated.

Regards,

Camps

[haneug]

Hi Camps,
Indeed, there is not much documentation on the spin polarization and I intend to change that, but I just did not find the time to do it yet.
The spin-polarization is available via the tblite library, which is still quite rudimentarily integrated into xtb.
You can perform a spin-polarized calculation for a triplet by running
xtb mol.xyz --spinpol --tblite --uhf 2
Note that the spin polarization will only have an effect for high-spin cases. You can compare the energy with the energy of
xtb mol.xyz --tblite --uhf 2
and it should be lower.
Geometry optimization with the tblite is available but not with implicit solvation. Also the plain tblite printout is used and no printout options are available.

[icamps]

Thank you very much!