Dear Colleagues,
I am new to the computational chemistry, and I am primarily interested in the exchange energy calculations for polynuclear metal complexes.
Is the broken-symmetry DFT approach applicable to binuclear gadolinium complexes? If so, which combination of the functional / basis set / other parameters would be appropriate to yield a convergent SCF for both HS and BS states?
How would an ORCA 5.0 input file look like for such a calculation? A routine BS-DFT calculation, which works well for copper(ii) complexes, does not yield a convergent SCF in the case of Gd(III) ions.
Hallo, Michail!
I have no experience with Gd complexes but I suppose that there is no need to use a broken-symmetry treatment (very heavy atom with large spin-orbit interaction). I use it for the 1st-row transition metal complexes. Nevertheless, I was surprised that this treatment is useful for some Ag complexes as well ...
Best wishes
mb
Broken symmetry DFT calculations in Gd-dimer if both the Gd are in +3 oxidation state is absolutely fine since it has isotropic spin ground state, that is octet and orbital singlet. There are many references as for now I can recommend https://pubs.rsc.org/en/content/articlehtml/2021/dt/d1dt01770e