General¶

Introduction¶

This document will provide background information for the Graphical User Interface (GUI, ADF-GUI, BAND-GUI and so on), part of the ADF package.

The purpose of this document is to give more detailed background information on how the GUI operates. It will not explain how to use it in detail. For that reason, we strongly suggest that before reading this document, you first check the GUI tutorials.

The current version of the GUI was developed by O. Visser, with many contributions from L. Groot and O. Carstensen. Other (past) authors include M. Luppi (artwork) and the SCM developer team. Thanks to M. Mouthaan for testing and documentation.

Release 2016¶

In comparison to ADF-GUI 2014, the ADF-GUI 2016 release offers the following new functionality:

• General GUI features:
  • Improved integration with documentation (i-button)
  • Multiple molecules in one calculation
  • Multiple calculations: automatically passing results to the next calculation
• ADFview:
  • Use table to select orbtials instead of menus (much easier to use for big molecules and more informative)
  • Export field values in a plane / surface to file
  • New fields like FOD NFOD, NTOs, NOCV charge displacement function (nocv profile), steric field, ...
• ADFspectra:
  • Multiple spectra in one graph, and table with details replacing the balloons
• ADFinput feature support:
  • ADF: Fukui Functions, DIM/QM, sTDA and sTDDFT excitations, TDA excitation, NEB, electronic temperature, set FRAGOCCUPATIONS automatically, NTOs, SM12 solvation model, MECP (minimum energy crossing point), XAS/XES excitations
  • BAND: electronhole, Fragment analysis (PEDA), add confinment
  • ReaxFF: ERegime and VRegime, Molecules panel filtering
  • DFTB: TDDFTB excitations, excited state gradients, FCF spectra, purification
  • via ASE: Molecular Dinamics and Nudged Elastic Band for ADF, BAND, DFTB and ReaxFF
• ADFlevels:
  • “significant interaction” lines
• ADFmovie:
  • ReaxFF Chemtrayzer suppport and extended tools for trajectory analysis