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ADF modeling suite - Functionality - The fully integrated GUI

  • Manage ADF, BAND, DFTB, MOPAC2012, ReaxFF, and COSMO-RS jobs and files, run locally and remotely

  • Tools - prepare and analyze multiple jobs in a customizable report

  • Input - draw or import molecules, select options, run calculations with seamless switching between programs

  • Packmol builder for setup of complex systems of differing molecules

  • View - visualize 3D data fields for orbitals, densities, potentials, and many more

  • Spectra - visualize a wealth of spectra: NMR, IR, Raman, CD, MCD, VCD, UV/VIS, VDOS, etc.

  • Levels - draw MO interaction diagrams, click-through to visualize orbitals

  • Dos - show (partial) DOS, for molecules (ADF, DFTB) and periodic structures (BAND, DFTB)

  • Movie - show steps in geometry optimizations, vibrations, and molecular dynamics

  • Tail - show a summary of the progress of an ADF calculation

  • Output - find detailed information in the ASCII output file

  • Band Structure - show electronic band structures and phonon dispersion curves

To find more information about ADF Modeling Suite please visit SCM web page.