Orbital Create

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.
Home