Thank you very much, Konstantin. Indeed, specifying 

BASIS_SET AUX_FIT for all atoms in the system solved the issue.<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 23, 2025 at 1:46:17 PM UTC-7 Konstantin Tokarev wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">I guess this error refers to "BASIS_SET AUX_FIT" not being set for Au in the input file.<br></blockquote></div>

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