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Atomic radial grid
For each atom the charge densities and the
coulomb potentials of frozen core and valence electrons are computed in a
radial grid and stored on TAPE21. The values
in the points of the molecular numerical integration grid are then evaluated by
interpolation from the table of radial values.
The radial grid consists of a sequence of r-values,
defined by a smallest value, a constant multiplication factor to obtain each
successive r-value, and the total number of points. Equivalently it can
be characterized by the smallest r-value, the largest r-value, and
the number of points; from these data the program computes then the constant
multiplication factor. The characteristics are set with
RADIALCOREGRID {nrad=points} {rmin=rmin} {rmax=rmax}
points
The number of radial grid points; default: 5000.
rmin
The shortest distance used in the radial grid;
default 1e-6 Angstrom
rmax
The largest distance in the radial grid; default: 100 Angstrom.
rmin
and rmax, when specified, are interpreted as
specified in units of length defined by units.
The keyword name radialcoregrid has historical reasons: in earlier releases
the radial grid was used only for the frozen core density and potential.
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