Change here the numerical representation of a single orbital or a list of orbitals.
To modify an orbital, click over its graphic image, or write its id on
the
Orbital entry. To modify a list of orbitals, press the button
List (after creating the list of orbitals with
Orbital->Select).
Parameters for empty entries or
Local choices remain unchanged.
To change an orbital name write the new name in the
Orbital entry,
followed by the orbital number (GAMGI needs the number to identify the orbital).
To change the name for a list of orbitals, press
List first
and then write the new common name in the
Name entry.
Style
There are two ways to describe orbitals in GAMGI: as a cloud of random points
describing all the regions of space where the probability density is above
a specified value, the
Wired approach; 2) as the outer isosurface
linking points with the specified probability density, the
Solid
approach. Please note that in s orbitals, there are several different
isosurfaces with the same probability density, GAMGI shows only the
most external one.
Density
Defines the probability density (probability / volume) value used
to accept points in
Wired mode (when they are above this
threeshold) or to build points in
Solid mode (where they
have exactly this threeshold).
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.
Radius
Defines the sampling volume that is scanned when building an orbital.
In
Wired mode, the sampling volume is the sphere with this radius.
In
Solid mode, the sampling volume is the cube containing this
sphere.
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.
Sampling
In
Wired mode, random points are generated and tried
untill the number of accepted points equals
Sampling.
By default
Sampling is
50000 x N,
where
N is the main quantum number.
In
Solid mode, a sampling cubic grid is built for
each octant, with
Sampling slices on each dimension.
By default
Sampling is
50.
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.