ADF-GUI modules

The ADF-GUI is the Graphical User Interface for the ADF package. It consists of several modules:

ADFinput

A utility program, which enables ADF users to easily create ADF jobs. You can use ADFinput to define your molecule (geometry), pre-optimize it, and to set details of your ADF job using an easy-to-use graphical user interface. ADFinput will generate the complete job script for you. This script takes care of running ADF and property programs as required. You can also use ADFinput to run these script files on your local machine in the background.

ADFview

A simple program that displays 3-D (volume) data, such as electron densities, orbitals and electrostatic potentials.

ADFmovie

This program follows geometry steps as performed by ADF during geometry optimizations, IRC calculations, etc. Actually, it will display just any series of changing geometries. It is also used to display normal modes calculated with a frequency calculation.

ADFspectra

Show the spectra calculated by ADF. Currently it can show IR, Raman, excitation and CD spectra, as well as a DOS plot. For some spectra it can also provide additional information, like a visualization of the normal modes (using ADFmovie), or orbitals involved in an excitation.

ADFlevels

Show the orbital energy levels as resulting from an ADF calculation. You can also show an MO interaction diagram, to see how a molecular orbital level is composed of fragment levels. It is also possible to show the energy diagrams from several calculations at the same time.

ADFtail

A minor GUI utility that will just show the contents of a text file, updating when the text file grows. It is used to follow the progress of an ADF calculation (similar to the UNIX tail -f command).

BOB

A Basic Output Browser for the quickly finding your way to the information of interest in the ASCII output file generated by ADF.

All ADF-GUI modules have the SCM menu on the left-hand side, on most systems represented by a small SCM logo. Using the SCM menu commands you can easily switch between the different modules of the ADF-GUI.