Hello everyone.

In the dmol3 module of the materials studio software, coop_set_1 and coop_set_2 must be defined before performing COHP(crystal orbital hamilton population) calculations. I defined these two sets for both the adsorbed and adsorbent molecules, but the calculation failed and I encountered this error:
coop_set_1 is not defined..
If anyone has ever encountered this, I would appreciate your advice on why I have this error despite the initial definition.