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.
The 1H upfield shift of a Ni β-agostic complex requires spin-orbit coupling NMR calculations. See Highlight. |
Electronic properties of systems, such as this all-electric molecular motor can be calculated with Green's function in ADF. See Highlight. |
Convince yourself that ADF will advance your research efforts: please request a free trial.
You can evaluate our fully functional, complete molecular modeling package for 30 days on any machine at your organization.
During your trial, you will receive full support with answers to any question or problems you encounter.
If you have any other questions about ADF or our computational chemistry suite in general, please e-mail us.
