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mocube

mocube

Section: Misc. Reference Manual Pages (Nov 2002) Updated:
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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.


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Time: 22:34:48 GMT, April 16, 2011