How can I do a spin restricted open-shell calculation for the calculation of the A-tensor?
For a spin restricted open-shell calculation, save TAPE21, and use the whole molecule as a fragment in a SR unrestricted calculation with the keywords: scf iter 0 end This will do the trick. ADF wil use the fragment density coming from the spin-restricted calculation as start-up density in the unrestricted calculation. iter 0 means that only 1 scf-iteration will be performed with the use of the fragment density (one should use the same XC-potential in both calculations of course), such that the alpha-orbital energies remain degenerate with the beta-orbitals.
