| 8:27:22 AM PST - Wed, Jan 17th 2018 |
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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
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