table of contents
mocube(Nov 2002) | mocube(Nov 2002) |
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.