Initialization of Envelope Grid

Use this dialog to define a three dimensional grid of points which covers part of 3D-space. Afterwards you will be able to display envelope maps in this part of space.

The initial grid always has a mesh size of one atomic unit and its points have integer coordinates.

In the upper left part of the dialog you indicate the point of the grid with the smallest coordinates. In the upper right part you give the number of points you want to calculate along each coordinate direction.

For each point in the rectangular solid all density functions will be evaluated and the membership to an atomic basin will be determined.

This last computation may be time consuming: it involves following a gradient path of the charge density upwards until a nuclear position is reached. To limit the number of gradient paths followed, you can exclude points from this calculation by giving two conditions: a minimum charge density value and a minimum distance from any nucleus.

OK finishes the dialog and starts the computation.