Multiwfn forum / How to add an ECP to an metal in CBS Extrapolation in ORCA?

Re: How to add an ECP to an metal in CBS Extrapolation in ORCA?

dummy@example.com (brunosamp) — Thu, 14 Aug 2025 12:33:03 +0000

Thank you, Tian!

Re: How to add an ECP to an metal in CBS Extrapolation in ORCA?

dummy@example.com (sobereva) — Wed, 13 Aug 2025 20:08:35 +0000

I suggest changing to def2 basis set using "Extrapolate(3/4,def2) def2-QZVPP/C", the ECP should be automatically assigned for Rh.

How to add an ECP to an metal in CBS Extrapolation in ORCA?

dummy@example.com (brunosamp) — Wed, 13 Aug 2025 19:00:49 +0000

I am trying to do a DLPNO-CCSD(T) cbs extrapolation with cc-pVDZ and cc-pVTZ, in ORCA's automatic extrapolation mode. However, i am unsure in how to add the ECP to the Rhodium atom i have in my structure. I was doing this like this:

! DLPNO-CCSD(T) extrapolate(2/3,cc) cc-PVTZ/C RIJCOSX LoosePNO veryslowconv notrah

%maxcore 1024
%basis
NewGTO Rh "cc-pVTZ-PP" end
NewAuxCGTO Rh "cc-pVTZ-pp/C" end
end

%pal

nprocs 8

end

*xyz 0 1

But i got an error saying: ** There are no main basis functions on atom number 28 (Rh) **

How do i do this properly?