Set here the parameters controlling the numerical representation of the orbital.
Density
This parameter sets the minimum threeshold for the probability
density that a scanned point in space must have, to be accepted
as representative of the orbital.
The low default value (
1E-6)) was chosen to guarantee that
all the inter-node regions are visible with default parameters.
For example, the six inter-node regions of orbital 6s are all
visible with the default parameters.
Points
In
Wired mode, random points are generated and tried
untill the number of accepted points equals
Points, so
this is the number of sampling points effectively shown.
By default
Points is
50000 x N,
where
N is the main quantum number.
Radius
This parameter sets the radius of the sphere defining the sampling
volume. Only the sampling volume is scanned when building the
orbital.
For each orbital, the default radius is obtained calculating first
the distance for the last maximum of the radial probability density
(the first Bohr radius, for orbital 1s), then adding an offset (to
guarantee a proper sampling region, currently 2.0 Angstrom) and finally
increasing the radius untill the probability density becomes lower
in all directions than the default probability density.
Seed
In
Wired mode, sampling points are randomly positioned using
a sequence of (pseudo) random numbers, generated from a
Seed
initiator. Using different seeds, different random sequences and
final results will be produced. Using the same seed, the same results
will be obtained.