ADF

What is ADF?

SCM's main computational chemistry program, the Amsterdam Density Functional (ADF), is particularly strong in understanding and predicting structure, reactivity and molecule spectra. DFT calculations are easily prepared and analyzed with an integrated graphical interface.

ADF is often used to study transition metal complexes and molecules with heavy atoms, since all elements of the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and STO-based orbital-based electron sets.

ADF is easy to use with parallel binaries, integrated graphical interface and supported by experts with decades of experience. The best way to convince yourself is to try the fully functional Amsterdam Modeling Suite.

Selected features

• Modern xc features, including scattered and gamma-separated hybrids
• TDDFT self-consistent spin-orbit coupling
• Full transfer charges, NEGF
• Investigates chemical link interactions
• Slater-type orbitals: correct nuclear cusp (NMR, EPR)
• Environments: DIM / QM, FDE, COSMO, SM12

When to use?

The ADF has a 40-year history of dealing with the most difficult problems in all areas of chemistry and materials science. The team is always happy to discuss whether computational chemistry software can meet your modeling needs.

Functionality

• Single-point calculation
• Geometric Optimization
• Transition states
• Frequencies and thermodynamic properties
• Tracing a reaction path
• Computing of any electronic configuration
• Excitation energy, oscillation force, transition dipole moments, (hyper) polarizability, Van der Waals dispersion coefficients, CD spectra, ORD, MCD, VCD, magnetisability, Verdet constants, using Time Dependent Density Functional Theory (TDDFT)
• ESR (EPR) g-tensores, A-tensores, NQCCs
• NMR chemical displacements and spin-spin coupling constants
• Mössbauer spectroscopy
• Transport properties: charge transfer integrals, NEGF
• Various other molecular properties
• Treatment of large systems and environments by hybrid approach QM/MM (Quantum Mechanics / Molecular Mechanics)

System Requirements

• Windows (x86-64, 64-bit) 
• MAC OS X 10.9+ (x86-64, 64-bit)
• Linux IntelMPI (x86-64, 64-bit)