'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Just Got Here
10:06:34 PM PST - Sun, Nov 5th 2017
Hi,

I'm trying to optimize a Eu(H2O)3(NO3)3 complex, with a large core ECP and associated basis set obtained from the Stuttgart/Cologne group ECP website. However, I get an error as below:

      • The number of electrons 52 in the ECP does not
accord with a known set of completely filled shells !!!
------------------------------------------------------------------------

unrecognised pseudopotential                 911

This pseudopotential uses 52 core electrons. Similar calculations on other lanthanides with 48 or 54 electrons in the core does not give any problems. All the calculations are done using NWchem 6.6 version.

Could you please point me as to how can I go about running a calculation on Eu (and other lanthanide) complexes with Stuttgart large core pseudopotentials?

Thank you very much.

Sriram GS

Forum Regular
11:43:27 AM PST - Tue, Nov 7th 2017
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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