ADF: powerful DFT code for modeling molecules
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.
Key benefits and features of ADF:
- Relativity: ZORA scalar relativistic and spin-orbit coupling
- All-electron basis sets for Z=1-118: no artifacts from ECPs
- Spectroscopy: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, ...
- Many chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NCI, SEDD, NBO
- XC functionals: GGA, (range separated) hybrid, (hybrid)metaGGA, dispersion-corrected (D3-BJ, dDsC), model xc
- Environment: solvation (COSMO, 3D-RISM, SCRF, FDE), proteins (QM/MM, QUILD), nano-particles (DIM/QM)
- Modeling organic electronics: charge mobility (transfer integral, NEGF), phosphorescence lifetimes
- Scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs
- Robust SCF and geometry optimization algorithms; excited state optimization with TDDFT
- Efficiently parallelized with linear scaling techniques
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.
More about ADF
Recent research highlights with ADF
ADF documentation: manual
Free 30-day ADF trial
Convince yourself how our powerful DFT software will help your research: request a free trial.
Evaluate our fully functional, complete ADF modeling suite package for 30 days on any machine at your organization, with access to full technical support.
If you have any other questions about ADF or our computational chemistry suite in general, please e-mail us.