User defined cabs basis set

[LR]

Dear Molpro users,

I have a question regarding the definition of cabs basis sets in pno-lccsd-f12 calculations.
The cc-pvTZ-F12/cabs auxiliary basis set is defined as default. For molybdenum I want to feed a user defined basis set which I tried as follows:

set,ri
default=cc-pVTZ-F12/cabs,
s, MO , 0.12567624736986194, 0.03807137905303668, 0.017147696638324345, 0.0051722789315186354
c, 1.1, 1.0000000

...

...

...

}


However, this does not seem to work and I was wondering what the correct syntax would be.

[peterso...@gmail.com]

You have to specify the basis set you want to use as the RI on the ccsd-f12 input line, e.g., in your example below add   basis_ri=ri

 

Regards,  -Kirk

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[LR]

Dear Kirk,

Thanks for the helpful input! Unfortunately, I ran into another issue shortly after:

 Projecting occupied orbitals to the RI basis
 Average overlap of projected and original orbitals: 0.9919, minimum overlap: 0.8709 (orbital 76)

 To avoid this check, set option RIWARN=0

 To reduce the threshold for error exit, set option RIERR to a smaller value. Current value: 0.9500

 ? Error
 ? RI-Basis overlaps insufficiently with orbital basis
 ? The problem occurs in check_cabs


I used the orbital basis for Mo from this publication: doi.org/10.1021/acs.jctc.3c00506 and generated the cabs basis using the autoCABS python utility. I tried to set both the RIWARN and RIERR in the input with no success. I would greatly appreciate a hint on the correct syntax.


Some previous tests using the aug-cc-pVDZ-PP orbital basis and aug-cc-pVTZ-PP/jkfit RI basis showed no issues, but I thought it would be better to use the F12 optimized basis sets. This however put me off a bit.


Regards,
L