ADF-GUI

Author

Primary author of the ADF-GUI: O. Visser. Artwork: M. Luppi, www.wrinklypea.com. Other contributors: E. van Lenthe, A.L. Yakovlev, W.J. van Zeist

Origin

Scientific Computing & Modelling (SCM) NV corporation, Amsterdam, The Netherlands.

Version

ADF-GUI 2010.02 & ADF-GUI 2009.01.

Official Web Site

http://www.scm.com

Brief Program Description

ADF-GUI is a graphical user interface for ADF. It can be used to set up input files for use in ADF as well as visualising ADF results.

GUI enhancements since version 2009.01 includes:

• partial DOS and NRVS

• improvements solvents, proteins, symmetrization

• support multi-level calculations

Areas of Application

ADF-GUI consists of a number of modules for setting up the input files as well as post-processing ADF results for visualisations.

• ADFinput - draw or import your molecule, choose the desired options from menu's, and start up your ADF calculation.

• ADFview - visualize 3D data fields for orbitals, densities, potentials, etc. Rotate pictures interactively, add cut planes, combine fields, export pictures in standard file formats.

• ADFspectra - visualize Density-of-States, IR, NMR or optical spectra, get detailed information about selected peak, view corresponding vibration modes or molecular orbitals.

• ADFlevels - draws interaction diagram which shows which fragment orbitals contribute to the energy levels in the molecule.

• ADFmovie - shows normal mode vibrations or a movie of steps in a geometry optimization or transition state search.

• Logfile - shows a summary of the progress of an ADF calculation.

• Basic Output Browser ("bob") - enables you to quickly find the detail information of interest in the full ASCII output file.

Implementation and Access

ADF-GUI can be accessed on Magellan interactively by typing the command $CHEM/runadfgui2010. Please note that users must have an X-windows emulator (e.g. Exceed, X11) to be able to use ADF-GUI.

The previous version ADF-GUI 2009.01 is still available and can be accessed on Magellan interactively by typing the command $CHEM/runadfgui2009.

Machines

Available on Magellan.

Documentation

Documentation for ADF-GUI is available on Magellan from the directory $CHEM/doc/adf2009, $CHEM/doc/adf2010 and $CHEM/doc/adf2009 in PDF formats. Before using the GUI, users are advised to run the tutorial which can be found in the file $CHEM/doc/adf2010/ADFGUI_tutorial.pdf. Information on how to use the ADF-GUI can be found in the ADF man page, accessible by typing: man runadf2010 for version 2010.02 and man runadf2009 for version 2009.01.

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: Helen.Tsui@imperial.ac.uk.

Program Restrictions and Comments

Please note that ADF jobs should not be submitted directly from the graphical user interface on Magellan.