debian man page for mocube

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 sug-
	      gested values are 60 for a coarser grid and 100 for a finer grid.

																  mocube(Nov 2002)