I have been exploring xtb and used it to run docking on an ion pair. I get the message at the end in the .log file. The xyz files of input structures were obtained from Gaussian output files. Is there a way to optimize monomers using xtb before submission so that the interaction energies output are deemed physical? I am unsure of how to solve this issue. All advice is highly appreciated.
Interaction energies Attention: monomers are not optimized Interaction energies are not physical