The CALDENS program

Belongs to wave function analysis part.

This module calculates the electron density on a grid using the spinors generated by MFDSCF. These data can be used to visualise the electron density with the aid of the visualisation package AVS (or similar packages). CALDENS calculates the total density by default but it is also possible to calculate the electron density arising from the large and the small component part of the spinors separately. It is also possible to analyse the individual spinors or a small set of spinors. The module supports the visualisation of natural spinors generated by DIRRCI.

Here are some examples of pictures made by CALDENS and AVS.

The first picture is the total electron density of the [NiF6]4- cluster.

The second picture shows the electron density of one of the valence spinors from the PtH molecule:

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