Calculation of SO-Potential from ECP?


Clicked A Few Times
Dear developers and users of NWChem,

I would like to optimize small metal clusters with the SO-DFT Module.
I previously optimized those structures with the cc-PVTZ-pp basis set on the PBE0 level of theory.
For this I obtained basis set and ECP from the EMSL data base, however as source for SO Potentials I could only find the Clarkson Website: http://people.clarkson.edu/~pchristi/reps.html


I noticed that the example calculation on the NWChem website for UO_2 uses SO values which are not listed on the Clarkson Website.: http://nwchemgit.github.io/index.php/SODFT


Is it possible to calculate the SO-Potential from the ECP values?

Thank you in advance!

best wishes


Forum >> NWChem's corner >> Running NWChem