Compute Canada

ADF and BAND

Version: 
2012.01
Location: 
/opt/adf

ADF (Amsterdam Density Functional) is a complete computational chemistry suite with a fully integrated GUI for easy setup and analysis. At HPCVL, the following packages are available:

  • Amsterdam Density Functional: powerful molecular DFT with unique features.
  • BAND: Periodic DFT for polymer, surfaces, and crystals.
  • DFTB: Density-Functional based Tight Binding.
  • ReaxFF: Parallel reactive molecular dynamics.

ADF is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. DFT calculations are easily prepared and analyzed with our GUI.