FODplot with TURBOMOLE (6.7 or higher) 1. Prepare a normal control file, restricted as well as unrestricted WF are possible 2. call setfermi (just setfermi gives some advice) 3. Adjust the value of nue (difference of the number of alpha and beta electrons (2*S), e.g. 0 for a singlet, 1 for a doublet, 2=triplet, etc) in the $fermi input line in file control 3. run ridft or dscf 4. run foden 5. the file contains the FOD. It can be plotted with molden and converted to cube format 6. As stated in the original paper one should check in borderline cases another contour plot value (0.002 instead of the 0.005 default) Important release note: in the version before 1.7.2015, the code used in case of UKS/UHF calculations an average alpha-beta Fermi energy to derive the fractional occupations. This leads to a difference w.r.t. to the published, ORCA derived data which are based on different Fermi energies for alpha/beta spaces. In some sense the ORCA definition is spin-conserving while the TURBOMOLE one is not. Although the TURBOMOLE definition may be reasonble in special situations, at this point we take as a default the more physical, spin-conserving one as published. The new version of the foden code implements this also for TURBOMOLE by reading the alpha/beta levels and re-calculating the Fermi distribution seperately. Note that the different defintions lead to apparant differences only in cases where the alpha and beta Fermi levels are very different (e.g. the trityl radical shown in the original ACIE paper). The TURBOMOLE code is correct and the results are identical to ORCA if nue (see above) is properly set to the right S value.