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.

LARGE

Most of the time the output invoked by keywords is sufficient.LARGE will cause less-commonly wanted, but still useful, output to be printed. LARGE increases the amount of output generated by the keywordsAUX, ENPART, GEOCHK, DCART, and MECI.

When AUX is specified, LARGE will cause all M.O.s to be printed; the default is the20 around the HOMO-LUMO gap.

When COMPFG is specified, LARGE will cause all coordinates to be printed; the default is the first 5 atoms.

When DCART is specified, LARGE will cause all derivatives in a solid to be printed; the default is the central unit cell only.

When DERNVO is specified, LARGE will cause details of the non-variationally optimized derivatives to be printed.

When FMAT is specified, LARGE will cause details of the construction of the Hessian to be printed.

In a FORCE calculation, LARGE will cause the force-constants to be printed. The default is to print the normal coordinates only.

When MECI is specified, LARGE will cause details of the multi-electron configuration interaction calculation to be printed. This includes the secular determinant and State vectors.

To save space, DRC and IRC outputs will, by default, only print the line with the percent sign. Other output can be obtained by use of the keyword LARGE, according to the following rules:

``LARGE``	**   **	Print all internal and Cartesian coordinates and Cartesian velocities.
``LARGE=1``		Print all internal coordinates.
``LARGE=-1``		Print all internal and Cartesian coordinates and Cartesian velocities.
``LARGE=n``		Print every n’th set of internal coordinates.
``LARGE=-n``		Print every n’th set of internal and Cartesian coordinates and Cartesian velocities.

To reduce output, do not use LARGE.