ADF-GUI: Grafisches Interface für ADF

• ADFjobs - manage ADF jobs and files, run jobs locally and remotely
• ADFinput - draw or import molecule, select options, start ADF calculation
• ADFview - visualize 3D data fields for orbitals, densities, potentials, etc.
• ADFspectra - visualize density-of-states, IR, Raman, CD, MCD, VCD, or optical spectra
• ADFlevels - draws interaction diagram
• ADFdos - shows (partial) DOS
• ADFmovie - shows normal mode vibrations or steps in optimization
• ADFtail - shows a summary of the progress of an ADF calculation
• ADFoutput - find detail information in the ASCII output file

ADFjobs
		Manage ADF calculations: run jobs locally and remotely, keep track of running jobs. Convenient launcher of other modules.
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.
ADFmovie
		Shows normal mode vibrations or a movie of steps in a geometry optimization or transition state search.
ADFlevels
		Draw interaction diagram which shows which fragment orbitals contribute to the energy levels in the molecule.
ADFspectra
		Visualize Density-of-States, IR, Raman, CD, or optical spectra, and get detailed information about selected peak, view corresponding vibration modes or molecular orbitals.
ADFtail		ADFdos
It is used to monitor the 'logfile'. The progress of an ADF calculation is always written to this file.		Shows (partial) Density-of-States graphs.
ADFprep		ADFoutput
Prepare (multiple) ADF jobs (Tool of ADFjobs)		Enables you to quickly find the detail information of interest in the full ASCII output file.
ADFreport		GUIprefs
Generate a report (Tool of ADFjobs)		Change preferences used by the ADF-GUI.

The periodic BAND programProgramm für periodische Strukturen

• bulk crystals, polymers, surfaces (true slab)
• Accuracy and efficiency
  • numerical and Slater atomic orbitals, efficient
• Structure and Reactivity
  • geometry optimization, transition state search
  • numerical frequencie
  • potential energy surface (PES)
• Model hamiltonians
  • LDA, GGA, and meta-GGA density functionals
  • relativistic effects (ZORA and spin-orbit coupling)
• Time-dependent DFT
  • frequency-dependent dielectric functions (including metals), Vignale-Kohn functional
  • the electron energy loss function (EELS)
• ESR Zeeman g-tensor and hyperfine A-tensor
• NQCC (EFG), Q-tensor
• Analysis
  • bond energy analysis, fragment approach
  • Mulliken population analysis, form factors
  • densities-of-states (total, partial, population) analyses

The BAND-GUI Grafisches Interface für BAND

• ADFjobs - manage BAND jobs and files, run jobs locally and remotely
• BANDinput - draw or import molecule, select options, start BAND calculation
• ADFview - visualize 3D data fields for orbitals and deformation density
• BANDstructure - shows plot of the electronic band structure
• ADFdos - shows (partial) DOS
• ADFmovie - shows normal mode vibrations or steps in optimization
• ADFtail - shows a summary of the progress of a BAND calculation
• ADFoutput - find detail information in the ASCII output file

BANDinput
		Draw or import the atoms in the unit cell, choose the desired options from menu's, and start up your BAND calculation
ADFjobs
		Manage BAND calculations: run jobs locally and remotely, keep track of running jobs. Convenient launcher of other modules.
ADFview
		Visualize 3d data fields for orbitals and deformation density. Rotate pictures interactively, add cut planes, combine fields, export pictures in standard file formats.
BANDstructure
		Shows plot of the electronic band structure.
ADFdos
		Visualize (partial) density of states.
ADFtail		ADFoutput
Shows a summary of the progress of a BAND calculation.		Enables you to quickly find the detail information of interest in the full ASCII output file.

The COSMO-RS program: Thermodynamische Eigenschaften von Flüssigkeiten

• pure liquids and liquid mixtures
• activity coefficients, solubilities, partition coefficients, excess energies, boiling points, vapor-liquid diagrams

The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) method allows the prediction of properties of pure liquids and liquid mixtures, such as:

• activity coefficients
• solubilities
• partition coefficients
• excess energies
• boiling points
• vapor-liquid diagrams

The COSMO-RS GUI Grafisches Interface für COSMO-RS

• ADFcrs - import molecule(s), select options, start COSMO-RS calculation, visualize results

With the Graphical User Interface for COSMO-RS (ADFcrs) you can import your molecule(s) that form the liquid (mixture), choose the desired options from menu's, start up your COSMO-RS calculation, and visualize the results. Step-by-step tutorials ensure that anyone can visualize results of basis COSMO-RS calculations.
		The s-profile shows the amount of surface area for a given COSMO charge density (visualization with ADFcrs)
		The calculated solubility of benzene in water for a range of temperatures (visualization with ADFcrs)
		The COSMO charge density on a COSMO surface (visualization with ADFview)
		The calculated excess Gibbs free energy GE (red curve), the excess enthalpy HE (blue curve), and the Gibbs free energy of mixing Gmix (green curve) (visualization with ADFcrs)