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 .