| 1:38:35 PM PST - Wed, Jan 17th 2018 |
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Thank you for the fast reply. This is the Stuttgart-Koln Website right? http://www.tc.uni-koeln.de/PP/clickpse.en.html
I compared the ECP60MDF for Hg from that website with the SO values from the github example. It seems the SO values are not listed directly on Stuttgart-Koln but in the refered publication: http://www.sciencedirect.com/science/article/pii/S0301010404005658
Am I correct to assume, that the values of table 2 in that publication are the SO-potential values?
I compared the github SO-values with the table and see similarities, but I don't fully understand how to extract the the values from table 2 into the Hg-example from Github.
I understand that I have to multiply the paper values by 2/(2l+1), but I don't understand why sometimes there is a minus sign in NWChem and sometimes not.
Seeing that I use cc-PVTZ-pp and the corresponding ECP from EMSL, my choice of basis set and ECP are compatible with the ones from Stuttgart-Koeln. Are the SO potentials from Clarkson website also compatible with my basis set or ECP, or are they only designed for the there listed basis and ECP?
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