I get the message mentioned in the title after a distance scan with a Gaussian calculation. I have bound a gold atom to a carbon in the pyridine ring and now pull this further and further out with a relaxing scan. I used ONIOM to define two layers for pyridine and gold to calculate a set for heavy atoms. Of course, the pyridine charge changes when the gold is no longer bound to the pyridine. Is there a way to suppress this error with an option? The only thing that occurred to me would be to optimize the individual structures separately after and before the separation to preserve the orbitals. I'm only concerned with the energy available at this point, is it also influenced by the error message?
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code block? Just edit the question and click the "code" button then paste your input file. Without seeing your input file it might be hard for people to figure out the error. If you don't provide an input file we might have to close the question as "abandoned". If you've already solved the problem and don't need our help anymore, then please say so and we can mark the question as solved (perhaps you can also answer your own question if you've figured out the answer! It will help future users!!). $\endgroup$