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$MOLGRF group (relevant only if you have MOLGRAPH)
This option provides an interface for viewing orbitals
through a commercial package named MOLGRAPH, from Daikin
Industries. Note that this option uses three disk files
which are not defined in the GAMESS execution scripts we
provide, since we don't use MOLGRAPH ourselves. You will
need to define files 28, 29, 30, as generic names PRGRID,
COGRID, MOGRID, of which the latter is passed to MOLGRAPH.
GRID3D = a flag to generate 3D grid data.
(default is .false.).
TOTAL = a flag to generate a total density grid data.
"Total" means the sum of the orbital densities
given by NPLT array. (default is .false.).
MESH = numbers of grids. You can use different numbers
for three axes. (default is MESH(1)=21,21,21).
BOUND = boundary coordinates of a 3D graphical cell. The
default is that the cell is larger than the
molecular skeleton by 3 bohr in all directions.
E.g., BOUND(1)=xmin,xmax,ymin,ymax,zmin,zmax
NPLOTS = number of orbitals to be used to generate 3D grid
data. (default is NPLOTS=1).
NPLT = orbital IDs. The default is 1 orbital only, the
HOMO or SOMO. If the LOCAL option is given in
$CONTRL, localized orbital IDs should be given.
For example, NPLT(1)=n1,n2,n3,...
CHECK = debug option, printing some of the grid data.
If you are interested in graphics, look at the GAMESS web
page for information about other graphics packages with
GAMESS, particularly MacMolPlt and Avogadro, both are
available for all common desktop operating systems.
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generated on 7/7/2017