Hi,
I'm trying to run a singlet UHF calculation on Pr3+ ion using Stuttgart large core ECP with 48 electrons in core and the associated 7s6p5d/5s4p3d basis set. I get the following error upon running NWchem 6.6:
Forming initial guess at 3.5s
Superposition of Atomic Density Guess
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charge = 11.0 Pr (Praseodymium)
symmetry species s p d f
number of basis functions = 7 6 5 0
number of cont. functions = 5 4 3 0
number of closed shells = 2 1 0 0
number of open shells = 0 0 0 1
open shell occupation = 0 0 0 3
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atomscf:atomd: error in atom scf 0
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current input line :
71: task scf energy ignore
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
Upon running the same calculation with 49 electrons in the core, I get an error similar to the one in my previous post on Eu3+ (i.e., The number of electrons 49 in the ECP does not accord with a known set of completely filled shells ). So I'm not sure how could I go about running calculations on Ln3+ ions / complexes. Only for a few cases such as Nd3+ complex (with 48 electrons in core and 12 in valence for Nd ECP), Dy3+ complex (54 in core and 12 in valence for Dy ECP) or Lu3+ complex (60 electrons in core, 11 in valence but we know that Lu has a filled 4f (4f14) shell), I'm able to run the calculation successfully. Could you please point me as to how to go about running NWchem using stuttgart large core ECP for any Lanthanide complex?
Thank you very much.
Sriram GS
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