[CP2K-user] Safe to use a mixture of optimized basis sets?
caleb... at gmail.com
Fri Dec 14 19:10:13 CET 2018
I'm working on a mixed system, ideally with the PBE functional. There
exists GTH pseudopotentials and matching basis sets for all of my elements
except gallium in the provided data folder. The closest I can find is the
GTH-MOLOPT-SR basis set for Ga. I have looked at the options for
generating the basis set, but I don't have the time frame to do so
properly. My question is, keeping the same zeta size and using the PBE
optimized PPs, are there any known issues if I combine the GTH-PBE basis
sets with the GTH-MOLOPT-SR basis set in the same system?
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