Powerful molecular DFT to understand chemistry

Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity (catalysis), and spectra of molecules. Density Functional Theory (DFT) calculations are easily prepared and analyzed with our integrated graphical user interface.

ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and Slater Type orbital (STO) all-electron basis sets. With these features, ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.

ADF is easy to use with parallel binaries, integrated GUI, and support from experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite.

• Modern xc functionals, dSdC, D3(BJ), D4 dispersion, double hybrids, range-separated hybrids
• Self-consistent spin-orbit coupling TDDFT, excited state dipole moments, fast spectra with polTDDFT
• Many spectroscopic properties: (NMR, EPR, XPS, XANES)
• Charge transfer integrals, NEGF
• Many bonding analysis tools (EDA, ETS-NOCV, QTAIM, NCI, Fukui, IQA, NTO, fragment analysis)
• Fast (qs)GW and RPA single point calculations
• QM/MM and QM/QM’ calculations of arbitrary periodicity
• Polarizable environments and solvation: QM/FQ(Fμ), DIM/QM, FDE, COSMO, SM12
• Slater-type orbitals: correct nuclear cusp
• Fast and efficient relativistic DFT with ZORA
• All electron basis sets for the whole periodic table

X-Ray Absorption Spectroscopy, X-ray photoelectron spectroscopy

SCM’s expert Erik van Lenthe demonstrates how to calculate X-ray absorption spectra (XANES / NEXAFS) with core excitations in ADF. The demo features spin-orbit coupling, TDDFT and the fast transition potential method.

Transition states

Check out this video on finding transition states with the Amsterdam Modeling Suite, leveraging DFTB as a quick first method (see also Ziegler-Natta tutorial).