Keyword EMBED

This keyword specifies the embedding of the molecule in a point-charge array.
FILE The embedding point coordinates and charges are read from the deMon.cub file. This is the default.
READ The embedding point coordinates and charges are read from the input file.
The coordinates and charges are given in free format as real numbers either in the embedding file deMon.cub (see Table 2) or in the keyword body of EMBED. The Cartesian coordinates of the embedding points refer to the input orientation of the molecule as defined in the input file. If a Z-matrix input is used, the embedding point coordinates are defined with respect to the Z-matrix input orientation (see Figure 2). The point charge coordinate units, Ångström or Bohr, correspond to the unit system selected for the input coordinates (see keyword GEOMETRY in 4.1.1). Optionally, an element symbol or a radius (real number) may be specified after the point charge coordinates and the charge values. This information will be used for drawing the bonds in a VU output of the embedding region [41]. The following input specifies embedding in a (distorted) octahedron of positive point charges:

  5.0  0.0  0.0  1.0  H
 -5.0  0.0  0.0  1.0  H
  0.0  5.0  0.0  1.0  H
  0.0 -5.0  0.0  1.0  H
  0.0  0.0  2.0  1.0  1.5
  0.0  0.0 -2.0  1.0  1.5

The first line is necessary only if the embedding points are defined within the input file. In this example, the hydrogen atom radius is assigned to each of the first four embedding points. For the other two, the radius is explicitly defined to be 1.5 Ångström or Bohr depending on the unit system specification in the GEOMETRY keyword (see Section 4.1.1).