The ADF GUI
The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as a wide range of molecular properties.
Chemically relevant analysis methods are available (including bond energy decomposition, fragment orbitals, and charge decomposition). The QM/MM implementation enables the treatment of protein environments with many thousands of atoms. ADF includes the very latest meta-GGA and hybrid exchange-correlation functionals, as well as a full range of standard functionals (including B3LYP).
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.
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.
ADFlevels - draw interaction diagram which shows which fragment orbitals contribute to the energy levels in the molecule.
ADFprepare&ADFreport - prepare multiple ADF calculations and compare their graphical and numerical results.
ADFjobs - manage ADF calculations: run jobs locally and remotely, keep track of running jobs. Convenient launcher of other modules.
ADFtail - shows a summary of the progress of an ADF calculation.
ADFoutput - enables you to quickly find the detail information of interest in the full ASCII output file.
To find more information about ADF-GUI please visit SCM web page.
