Er basis sets

chgy t21... at gmail.com
Tue Apr 5 04:04:06 CEST 2011


Hi,

I have a question. I'm calculating a system containing Er. I could
find this element in the GTH_POTENTIALS file, but I can't find it in
any basis sets file. Could anyone tell me how to find its basis sets
file?
By the way, I'd like to use keyword RELAX_MULTIPLICITY shown in the
manual, but my executable file can't recognize this keyword. Is my
cp2k version too old? Thanks a lot!

Best,
Yi


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