RE-LOCAL RE-LOCAL=n

The LMOs used by MOZYME in the SCF are not fully localized. At the start they are, but as the SCF proceeds, they become increasingly delocalized. At the end of a calculation, the LMOs may be 5 or 10 percent less than fully localized. To generate localized M.O.s of the type that MOPAC makes, RE-LOCAL should be used. Note, however, that RE-LOCAL involves a relatively lengthy process, and the effect of RE-LOCAL on the results is usually quite small, therefore avoid using RE-LOCAL unless high-quality results are needed.

In rare instances, the LMOs might become too delocalized.  They can be re-localized on each n SCF calculations by using RE-LOCAL=n  .