[CP2K-user] CP2K DFT Calculations with Basis Set/ECP from EMSL
Martin G
martin.g... at freenet.de
Sat Aug 17 11:43:37 UTC 2019
Dear all,
I would like to run geometry optimizations with the cc-pVTZ-PP basis set
and the corresponding ecp from EMSL Basis set Exchange.
However, I am getting an error message regarding the pseudopotential:
"An invalid potential type <cc-pVTZ-PP_ECP> was specified for the atomic
kind <Sn "
Is there something wrong with the format provided by EMSL or is there a
mistake in my input?
Thank you in advance!
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