Keyword GEOSURFACE

This keyword controls the calculation and plotting of geometrical surfaces such as spheres or ellipsoids. See the keyword BOX (4.10.7) for the definition of the geosurface boundary.
Options:
SPHERE / ELLIPSOID

	SPHERE		A sphere of radius $a$ around the origin $\vec{r}_o$ is constructed.
	ELLIPSOID		An ellipsoid with semi-axes $a$, $b$, and $c$ around the origin $\vec{r}_o$ is constructed.

BINARY / ASCII / TABLE

	BINARY		A binary output of the geometrical surface is written in the file LAT.bin using the VU file format. The VU control file deMon.pie is also written. This is the default.
	ASCII		An ascii output of the geometrical surface is written in the file deMon.lat.
	TABLE		A function table of the geometrical surface coordinates is written in the output file deMon.out.
	TOL=$<$Real$>$		Tolerance for data reduction.

Description:
The options BINARY, ASCII, TABLE, and TOL are identical in definition to the corresponding options of the ISOSURFACE keyword. Despite the syntax, specification of SPHERE or ELLIPSOID is mandatory for the GEOSURFACE keyword. The origin and radius or semi-axes of the sphere or ellipsoid must be defined in the keyword body of GEOSURFACE. For a sphere with the origin at $\vec{r}_o = (1,3,4)$ and a radius of $7$ the input has the form:

 
 GEOSURFACE SPHERE
 1.0 3.0 4.0
 7.0

The units are defined by the unit definition in the GEOMETRY keyword (see Section 4.1.1). The following input is used to generate the sphere, shown just below on the right, on which the molecular electrostatic potential is plotted:

	GEOSURFACE SPHERE 0.0 0.0 0.0 3.0 # BOX READ 100 100 100 -6.0 -6.0 -6.0 6.0 -6.0 -6.0 -6.0 6.0 -6.0 -6.0 -6.0 6.0 # Geometry Z-Matrix C H 1 RCH H 1 RCH 2 AHCH H 1 RCH 2 AHCH 3 AHCH RAA H 1 RCH 2 AHCH 3 -AHCH RAA VARIABLES RCH 1.094 CONSTANTS AHCH 109.47122063449

Note the explicit box definition that must enclose the sphere. For an ellipsoid with semi-axes 7.0, 1.0, and 0.5 in the current unit system and centered at $\vec{r}_o = (1,3,4)$, the following input form must be used:

 
 GEOSURFACE ELLIPSOID
 1.0 3.0 4.0
 7.0 1.0 0.5

For the option ELLIPSOID the definition of all three semi-axes is mandatory.