Is there a way to enable wavefunction norm checking in PNO-CC computations?

[Tibor Győri]

Dear Molpro users and developers,

We are currently experimenting with the PNO methods of Molpro for the first time, and an issue has come up.

So far it appears that PNO-CC methods such as PNO-UCCSD(T)-F12b do not perform the wavefunction norm check that their non-PNO counterparts do.

This is quite problematic for us, as we run tens of thousands of single points and the CC norm check has been an extremely valuable defense against unreliable results contaminating our datasets.

Is there any option that would let us enable the CC norm check for PNO-CC methods?

Otherwise the only workaround I can see is to run a few iterations of UCCSD-F12b before the PNO-UCCSD(T)-F12b computation, which would be rather expensive...

Best regards,

Tibor Győri