I just start to use ORCA. I have done some optimization calculations. Now I am trying to do paramagnetic NMR of Fe porphyrin dimer. But it is showing the error "The chosen relativistic option is not implemented for GIAO calculations!". So anyone kindly suggest me to resolve this problem. Here is the input of my file:
!B3LYP RIJCOSX def2/J DKH DKH-DEF2-SVP DEF2-SVP/C autoaux NMR pal4 TightScf D3BJ
%cpcm
epsilon 4.9
refrac 1.45
end
%basis newgto Fe "DKH-def2-TZVP(-f)" end
newauxgto Fe "def2-TZVP/C" end
newgto H "IGLO-II" end
newauxgto H "AutoAux" end
end
%method
IntAccX 4.34,4.34,4.67
GridX 2,2,2
end
%scf
MAXITER 900
maxcore 15000
end
* xyz 0 11
coordinates.....