Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

CUTOFP

In polymers and solids, a cutoff distance, in Ångstroms, is needed in order to ensure that every atom has a correct electric environment. If no cutoff is set, then equivalent atoms would experience different electric fields. The CUTOFP distance is set, by default, to 30 Ångstroms. In calculating the potential due to distant atoms, atoms separated by more than CUTOFP are treated as if they were at distance CUTOFP.

`MOZYME <mozyme.html>`__ calculations run faster when smaller values of CUTOFP are used  A suitable value for n.nn is somewhere between 10.0 and 15.0.  This will give a large increase in speed. But first, run a test calculation to verify that the results don’t change much.

When CUTOFP is less than the default, the number of two-electron integrals is reduced.  This can allow larger systems to be run.