mocube - produces a .cub file for viewing MO's
DESCRIPTION
The program mocube 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.
- CUBFILE =
string
- name of the output cube file. The default is "mos.cub".
- NGRID =
integer
- 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.