Multiwfn forum

brunosamp

Member

Registered: 2023-04-21

Posts: 22

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

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?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

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

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

brunosamp

Member

Registered: 2023-04-21

Posts: 22

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

Thank you, Tian!