Simple MOZYME example

MOZYME is a method for speeding up the process of solving the SCF equations. It does not affect any geometric processes. To use the MOZYME function, add keyword MOZYME to the data set. As an example, look at the data set for the geometry optimization of formic acid:

Data-set:

 MOZYME
Optimize the geometry of formic acid 

   O    0.0  0    0.0 0    0.0 0   0  0  0
   C    1.20 1    0.0 0    0.0 0   0  0  0
   O    1.32 1  116.8 1    0.0 0   2  1  0
   H    0.98 1  123.9 1    0.0 0   3  2  1
   H    1.11 1  127.3 1  180.0 0   2  1  3

The difference between the output from a conventional matrix-algebra method and the Localized Molecular Orbital method can be easily seen by comparing the output of MOPAC calculations in which the keyword MOZYME is present and when it is not present. The main difference is the absence of ionization potentials in the MOZYME calculation: these are functions of eigenvectors and MOZYME does not generate eigenvectors, only molecular orbitals.