Section: Misc. Reference Manual Pages (Nov 2002)Updated: Local indexUp
mocube - produces a .cub file for viewing MO's
generates a Gaussian-compatible .cub file with the values of molecular orbitals
determined at grid points. Programs which may be used to view the MO's include
GaussView and Molekel. Currently, mocube works only for alpha molecular orbitals.
CUBEMOS =array of integers
specifies the molecular orbitals to be included in the cubfile. Orbitals are in
QT order - occupied by irrep, then unoccupied by irrep. By default, the
HOMO and the LUMO are included.
name of the output cube file. The default is "mos.cub".
The number of grid pints along each dimension of a rectangular solid. The default
is 80 (for 80x80x80 grid points). Other suggested values are 60 for a coarser grid
and 100 for a finer grid.
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Time: 22:34:48 GMT, April 16, 2011