GTH basis set generation for lanthanide ions-cp2k
rizwan... at gmail.com
Tue Feb 10 13:58:39 UTC 2015
I am trying to use CP2k.2.5.1 version for geometry optimization of
lanthanide complexes. I cant find the way to obtain the GTH basis set for
I want to run a job using lanthenide complexes for which I need
GTH_BASIS_SET ,as I do not have the GTH_BASIS_SET for lanthenoid metals.
Would anyone please provide me the GTH_BASIS_SET for the said metals or
atleast give me an idea as to how to generate GTH_BASIS_SET for the
Looking forward for your response.
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