[CP2K-user] TZV2P-MOLOPT-GTH for Ca

Abdullah Bin Faheem abdullahb... at gmail.com
Fri Jul 3 15:22:43 UTC 2020

Greetings everyone,

I intend to run simulations of a box of water molecules with CaF2 to study 
CaF2/water interfaces. I plan to follow the same protocols as used by 
previous work (DOI: 10.1038/srep24287), where they use the TZV2P basis set 
with  BLYP.
However, while I can find "TZV2P-MOLOPT-GTH" for F, H, and O from the 
"BASIS_MOLOPT" file in the standard cp2k package; for Ca I can only find 
the "TZV2P-MOLOPT-SR-GTH" short-range basis set in the "BASIS_MOLOPT_UCL" 
Can these two types of basis sets be used together? Has anyone had any 
experience with such a calculation before?

Any comments would be greatly appreciated.

Thank you for your time.

Best regards,
Abdullah Bin Faheem

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