AUX_FIT basis set is not defined

[Sergio Correal Lopez]

Dear all,

I am trying to compute the O K-edge XAS spectra of a system using the XAS_TDP GW2X method with ADMM. However, I get the error:

AUX_FIT basis set is not defined

I have checked that the requested auxiliary basis sets (e.g., FIT3, aug-admm-2) are present in my BASIS_ADMM file for every atomic kind. I also tried using AUX_FIT_BASIS_SET instead of AUX_FIT, but the error persists.

I have attached the relevant input files. Could someone kindly advise on how to correctly set the auxiliary basis for this calculation?

Best regards,
Sergio

[Konstantin Tokarev]

I guess this error refers to "BASIS_SET AUX_FIT" not being set for Au in the input file.