The Graphical User Interface for ADF (ADF-GUI)
The modules in the graphical user interface (ADF-GUI) are coupled in convenient ways.
Clicking on a peak in an IR spectrum start a movie of the corresponding vibrational mode.
Selecting an energy level shows a picture of the associated molecular orbital.
Step-by-step tutorials
ensure that anyone can visualize results of basis ADF
calculations within an hour after installation.
The ADF-GUI currently contains the following modules
(click on an image to get a bigger picture):
| ADFinput |
| Draw or import your molecule, choose the desired options from menu's, and start up your ADF calculation |
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| ADFjobs |
| Manage ADF calculations: run jobs locally and remotely, keep track of running jobs.
Convenient launcher of other modules. |
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| ADFview |
| Visualize 3d data fields for orbitals, densities, potentials, etc.
Rotate pictures interactively, add cut planes, combine fields, export pictures in standard file formats. |
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| ADFmovie |
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Shows normal mode vibrations or a movie of steps in a geometry optimization or transition state search.
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| ADFspectra |
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Visualize IR, Raman, VCD, CD, MCD, or UV/Vis spectra,
and get detailed information about selected peak, view corresponding vibration modes or molecular orbitals.
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| ADFlevels |
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Draw interaction diagram which shows which fragment orbitals contribute to the energy levels in the molecule.
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ADFtail
Shows a summary of the progress of an ADF calculation.
ADFprep
Prepare (multiple) ADF jobs (Tool of ADFjobs)
ADFreport
Generate a report (Tool of ADFjobs)
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ADFdos
Shows (partial) Density-of-States graphs.
ADFoutput
Enables you to quickly find the detail information of interest in the full ASCII output file.
GUIprefs
Change preferences used by the ADF-GUI.
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Links
More ADF-GUI screenshots ...
ADFGUI: tutorial,
reference manual,
quick reference manual