|
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. |
Description:
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:
EMBED READ
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).
