ADF-GUI modules

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

ADFjobs

This utility ($ADFBIN/adfjobs) manages your ADF jobs: run a job on your local machine or on remote machines. It also serves as a interface to all files belonging to your job, and it servers as a convenient launcher of the other ADF-GUI modules.

ADFinput

A utility program ($ADFBIN/adfinput), 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.

ADFview

A simple program ($ADFBIN/adfview) that displays volume data, such as electron densities, orbitals, electrostatic potentials and more.

ADFmovie

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

ADFlevels

This program ($ADFBIN/adflevels) generates a diagram showing the energy levels of a finished calculation. You can interact with it: show an interaction diagram (how the molecular orbitals are constructed from fragment orbitals), show labels, occupations, orbitals, etc.

ADFspectra

This program ($ADFBIN/adfspectra) the spectra calculated by ADF. 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 or orbitals.

ADFtail

A minor ADF-GUI utility ($ADFBIN/adftail) that will just show the contents of a text file, updating when the text file grows (like the UNIX tail -f command). It is used to monitor the 'logfile'. The progress of an ADF calculation is always written to this file.

BOB

A Basic Output Browser ($ADFBIN/bob) for the output 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.