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Dear Forum,

I kindly wanted to ask whether the NMR shielding calculations via the LCHIMAG routine are GPU accelerated ?
Is there an overwiew that shows which routines are accelerated?

Best regards,
Matthias

Dear Matthias,

As far as I can see inside the nmr.F file, several routines have OpenACC support. You can find which by searching for "_OPENACC" inside the file.

Kind regards,
Pedro