| 11:43:27 AM PST - Tue, Nov 7th 2017 |
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Hi Sriram,
Since you are trying to use a large core ECP for the Lanthanides, you have to be careful. The large core ECPs from the Stuttgart/Cologne group have been generated for sub-configurations of the f shell.
http://www.tc.uni-koeln.de/PP/clickpse.en.html
The standard large core ECP definition for these systems would be 54 (the Ar nucleus).
The small core ECP definition would be 28 pseudized.
Can you try the following ? In your Eu calculation (with the ECP53MHF or ECP53MWB) from the Stuttgart/Cologne website, change the effective pseudized charge to 54 to reflect what I mentioned earlier.
The other option would be to use the large core Gd ECP for the Eu atom.
Send me a direct email if you would like to discuss this further.
Thanks.
Best regards,
-Niri Govind
niri.govind@pnnl.gov
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