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 !!!
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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
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