Spin-Orbit potential

Just Got Here	1:15:31 PM PDT - Tue, Jun 3rd 2014 Hi everybody, I am trying to perform SODFT calculations. For this purpose besides using the standard ECP and basis sets, I also have to specify a spin-orbit (SO) potential. I know there is a really good website (https://bse.pnl.gov/bse/portal) where one can find basis sets and ECP for all elements, but I do not know where I can find SO potential for certain atoms. Also I would like to know if it is possible to perform SOTDDFT calculation with NWChem code. Thanks a lot!

Forum Regular	10:13:16 AM PDT - Wed, Jun 4th 2014 Hi, We don't have SO ECPs on the EMSL Basis Set Exchange. We are looking into that and hopefully will have these included at some point. For now, you can get the ECPs and SO-ECPs and the corresponding basis sets from the Stuttgart site. http://www.theochem.uni-stuttgart.de/pseudopotentials/clickpse.en.html You will need to convert them to the NWChem format. Hope this helps. Best regards, -Niri niri.govind@pnnl.gov

Just Got Here	8:13:07 PM PDT - Thu, Jun 5th 2014 Thank you Niri!

Forum >> NWChem's corner >> Running NWChem