SlaterKoster Parameters for Tungsten

[paullapham95]

Hello,

I was hoping somebody could help.
 I am currently attempting to do transport calculations on a molecule that contains Tungsten, due to the size of the system I wanted to attempt DFTB/ Slater-Koster to gain some computational speed. However there doesn't seem to be any SlaterKosterTables for Tungsten. Does anyone have any suggestions on how I can use this method on Tungsten containing system?

Is there anyway to fit parameters from previous DFT Geometry Optimisation calculations on the Molecule?

Thanks in Advance

[Petr Khomyakov]

Please take a look at this tutorial on how to manually define custom Slater-Koster parameters https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html.

[narin]

Is the DFTB simulation valid when done with the no SCF option?

[Petr Khomyakov]

In general, I would say that one should do SCF. To really validate Non-SCF, one would have to benchmark it against SCF-obtained results I think.