Dear CP2K users, I am currently studying the adsorption of different molecules on metal oxides. From previous entrances, I have seen that Short Range (SR) Molopt Basis sets are recommended for oxygen atoms in condensed phase systems (i.e. in oxides). Nonetheless, these SR basis sets might not be well suited for representing oxygen atoms in oxygen-containing gaseous adsorbates. For this case, would it be reasonable to use a more complete basis set just for the adsorbate’s oxygen atoms while maintaining the SR basis set for the oxygen atoms in the solid phase? This would be set up through the FORCE_EVAL/SUBSYS/KIND section, for instance: &KIND O1 #Oxygen atoms in the adsorbate molecule ELEMENT O BASIS_SET DZVP-MOLOPT-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &KIND O2 #Oxygen atoms in the oxide ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND Thanks! -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d3383b37-7305-4f86-8c0c-6fe3b6d80cbdn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d3383b37-7305-4f86-8c0c-6fe3b6d80cbdn%40googlegroups.com</a>.