PL

Dziękujemy, Jerzy Kowalski

Wkrótce się z Tobą skontaktujemy.

Chemistry & Life Science

Newsletter

ADF Modeling Suite

The Amsterdam Density Functional (ADF) software package is used by both industrial and academic researchers worldwide in computational quantum chemistry. It is based on Density Functional Theory, the most popular method for electronic structure calculations. ADF can be applied to molecules in the gas phase, and in a solvent or a protein. The related program BAND treats periodic systems, such as (molecules on) surfaces, polymers, and solids.

ADF is particularly popular for studying complicated research questions in catalysis, spectroscopy, (bio)inorganic chemistry, heavy element chemistry, surface science, nanoscience and materials science in general.

ADF Modeling Suite has been developed by Software for Chemistry & Materials (SCM) in Amsterdam since the early seventies of the previous century, with significant contributions from academic collaborators elsewhere.
GUI
​The integrated graphical interface (GUI) works with all codes on Mac, Windows and Linux, which makes it easy to set up and visualize different job types. The installation of the GUI and all computational engines is hassle-free from a single file.


Relativistic TDDFT calculations on Au24(SAdm)16 and on icosahedral Ag2544+ monatomic nanoshell.


Build:
  • Import cif, xyz, smiles.
  • Large database of structures, complex mixtures with Packmol.
  • Slice surfaces, create supercells.
  • Easy toggling between clusters and periodic systems.

Electronic energy level diagram of ground state U@Au14


Run:
  • Windows, Mac, Linux.
  • Cross-platform compatible, remote queues.
  • Chained jobs, scripting, workflows.

Calculated X-ray absorption spectrum for Fe2(CO)9 (absorption peaks in red, ionization blue).


Analyze:
  • Quick visualization of MOs, densities, properties.
  • Orbital level diagrams.
  • (partial) DOS, band structures, many spectra.
  • Movies of vibrations, optimization, MD trajectories.


To learn more please visit SCM page.


 
Molecular DFT
Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with integrated GUI.

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 all-electron basis sets. 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 supported by experts with decades of experience. The best way to convince yourself is to try out the fully functional ADF Modeling Suite.

Donor-accpetor interactions for the hydrogen bonds in the AT base pair, enhanced by the sp2 hybridization.

 
ADF feature list
Structure and reactivity:
  • Stable and efficient Geometry optimization and TS searches (EF, TSRC, NEB).
  • IRC, LT, (analytical) frequencies.
  • Excited state optimizations with TDDFT gradients.
  • Initial Hessian estimate, constraints, restraints possible.
  • Cartesian, internal and delocalized coordinates.
  • Fast pre-optimization with UFF, MOPAC, and DFTB.

Model Hamiltonians:
  • Modern and conventional xc functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials.
  • Relativistic effects (ZORA and X2C, both scalar and spin-orbit coupling) for optimizations and spectroscopy.
  • Solvents and other environments: COSMO, QM/MM, QUILD, DRF, SCRF, 3D-RISM, FDE, DIM/QM.
  • Homogeneous electric fields, point charges.

Spectroscopic properties:
  • IR spectra, MBH, VCD, Franck-Condon factors.
  • (Resonance) Raman, vibrational Raman optical activity (VROA), SERS, SEROA, SERHRS.
  • UV/Vis spectra: open shell, closed shell, spin-orbit coupled, oscillator strengths, vibrational resolution, X-ray absorption spectra, core excitations.
  • Ligand-Field DFT (LFDFT) for d-d and d-f transitions.
  • Frequency-dependent (hyper-)polarizability (nonlinear optics).
  • Lifetime effects, dispersion coefficients.
  • Circular Dichroism (CD) rotatory strengths, optical rotatory dispersions (chiral molecules).
  • Magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B terms.
  • NMR chemical shift and spin-spin coupling.
  • ESR (EPR) g-tensor, hyperfine A-tensor, ZFS.
  • NQCC (EFG), Q-tensor.
  • Mössbauer spectroscopy, NRVS.

Analysis:
  • Energy decomposition analysis of molecules built from fragments.
  • ETS-NOCV: combined charge and bond energy analysis, NCI, SEDD, DORI.
  • Mulliken, Voronoi, and Hirshfeld charges, AIM, bond orders, NBO, (partial) DOS.
  • Efficient use of molecular symmetry.

Electronic transport properties:
  • Non-self-consistent Green’s function (NEGF).
  • Transfer integrals.
  • Electronic couplings with FDE.
  • Exciton couplings.

Accuracy and efficiency:
  • Slater-type basis sets.
  • Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic.
  • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse.
  • Efficient parallelization.
  • Density fitting, linear scaling techniques, distance cut-offs.
  • Modern and stable SCF convergence algorithms (LISTi, EDIIS, ARH).


To learn more please visit SCM page.


 
Periodic DFT
Periodic DFT code BAND is a perfect companion to ADF, with the same basis sets and relativistic treatment. BAND is also strong in (core) electronic properties and analyzing orbitals and chemical bonds. It is particularly fast for low-dimensional and empty systems.

Periodic DFT calculations of single-layer transition-metal dichalcogenides in high external electric fields.
 
Selected features:
  • Spectra: NMR, EPR (g & A tensors), EFG, Q-tensor, EELS.
  • Analysis: (P)DOS, band structures, COOP, AIM, ELF, EDA.
  • Lattice optimization, phonons.
  • Metal dielectric functions: TDCDFT, polarization functional for optical response.
  • Latest functionals: Grimme D3, D3(BJ) dispersion, Truhlar mGGAs & NGAs.
  • Specialized band gap functionals: GLLB-sc, TB-mBJ, GGA+U.

pEDA-NOCV: σ-donation from and π-back-donation to CO, adsorbed on Si (top) and TiO2 (bottom).


Why use BAND instead of a plane wave code?
  • Make life easy: build and visualize with the same GUI.
  • Cluster & periodic systems with same orbitals and density integration.
  • Treat all electrons, including core-hole states (NEXAFS).
  • Surfaces are true 2D, nanotubes are true 1D.
  • Relativistic effects treated efficiently and accurately (ZORA).
  • Homogeneous electric fields.
  • Continuum solvation with COSMO.
  • Calculate many spectra, orbitals & density properties.


To learn more please visit SCM page.


 
Fast DFT
Density-Functional based Tight-Binding (DFTB) enables calculations on large systems for long timescales even on a desktop computer. Relatively accurate results are obtained at a fraction of the cost of DFT by reading in pre-calculated parameters (Slater-Koster files), using a minimal basis and only including nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections and third-order corrections accurately handle charged systems.

DFTB can treat molecular as well as periodic systems (1D for nanotubes, 2D for surfaces, 3D for bulk), and as such can be used as a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND.


Zeolite-catalyzed hydrolysis: DFT/DFTB calculations of reaction pathway for monopropylene glycol formation.

Options and features for DFTB calculations:
  • Fast and easy preparation, execution, and visualization of calculations via the GUI.
  • Seamless interface with ADF and BAND through the GUI, fast pre-optimization.
  • Self-consistent charges at the second order (SCC-DFTB) and third order (DFTB3).
  • Dispersion corrections (D3, D3-BJ, UFF).
  • Geometry optimization of minima and transition states.
  • Molecules and periodic structures.
  • UV/VIS, IR spectra, phonons, pDOS.
  • Band structures and Density of States.
  • Molecular dynamics.
  • Charge transport with NEGF.


To learn more please visit SCM page.


 
Reactive MD
ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

While traditional force fields have difficulties treating certain elements, such as transition metals, the bond-order based reactive force field can in principle deal with the whole periodic table. ReaxFF includes over 50 parameter files for many different combinations of elements. Furthermore, a (re)parameterization tool helps to refine force fields or build new parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including solvent environments, interfaces, and molecules on metal (oxide) surfaces.

ReaxFF MD simulations for hydrogen trapping at the nanovoids and at the ferrite-cementite interfaces.


GUI: preparation, execution & analysis:
  • Easy to set up complex systems with Packmol builder.
  • Define temperature, volume, and electric field regimes.
  • Various thermostats and barostats.
  • Pressure and bond constraints.
  • Local and remote execution, job monitoring.
  • Analyze changing molecular composition and reaction pathways (ChemTraYzer).
  • Molecule gun.

ReaxFF MD simulation of a combusting char structure surrounded by 14,000 O2 at 3000K (0, 75, and 250ps).


ReaxFF features:
  • Geometry optimization, non-reactive or reactive molecular dynamics.
  • Various ReaxFF force fields.
  • MCFF Optimizer: force field parameterization tool.
  • Model reactions of millions of atoms in a 3D box.
  • Well parallelized and linear-scaling for large systems.
  • Grand-Canonical Monte Carlo: reactivity under thermodynamic equilibrium conditions.
  • Force-bias Monte Carlo: accelerated reactive MD.
  • ACKS2 charge equilibration: correct long-range charge behavior (batteries, enzymes).
  • eReaxFF: explicit electrons.


To learn more please visit SCM page.


 
Thermodynamics
The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC).

Prediction of SO2 solubilities in [BMIM]+[MeSO4], compared with experiments at different temperatures.


COSMO-RS properties:
  • Solubilities, partition coefficients (log P, log kOW).
  • pKa values.
  • Activity coefficients, solvation free energies, Henry’s law constants.
  • Vapor pressures, boiling points, vapor-liquid diagrams binary and ternary mixtures (VLE/LLE).
  • Excess energies, azeotropes, miscibility gaps.
  • Composition lines, flash points.

COSMO-SAC models and experimental vapor pressures for the acetone-water system.


A database of 1892 compounds (solvents, small molecules) facilitates instantaneous predictions of log P, solubilities, and other properties. It is easy to add other molecules to the database with a prescribed ADF calculation. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. Scripting tools enable rapid solvent screening, e.g. to find the solvent combination which best partitions a drug and its main contaminant, or to determine the best excipients.


To learn more please visit SCM page.


 

ADF Modeling Suite

The Amsterdam Density Functional (ADF) software package is used by both industrial and academic researchers worldwide in computational quantum chemistry. It is based on Density Functional Theory, the most popular method for electronic structure calculations. ADF can be applied to molecules in the gas phase, and in a solvent or a protein. The related program BAND treats periodic systems, such as (molecules on) surfaces, polymers, and solids.

ADF is particularly popular for studying complicated research questions in catalysis, spectroscopy, (bio)inorganic chemistry, heavy element chemistry, surface science, nanoscience and materials science in general.

ADF Modeling Suite has been developed by Software for Chemistry & Materials (SCM) in Amsterdam since the early seventies of the previous century, with significant contributions from academic collaborators elsewhere.
  • Inorganic chemistry.
  • Organic electronics.
  • Materials science.
  • Nanoscience.
  • Pharma and life sciences.
  • Oil and gas.
  • Spectroscopy.
  • Heavy elements.
  • Chemical bonding analysis.
  • Batteries and photovoltaics.
  • Catalysis.

​The integrated graphical interface (GUI) works with all codes on Mac, Windows and Linux, which makes it easy to set up and visualize different job types. The installation of the GUI and all computational engines is hassle-free from a single file.


Relativistic TDDFT calculations on Au24(SAdm)16 and on icosahedral Ag2544+ monatomic nanoshell.


Build:
  • Import cif, xyz, smiles.
  • Large database of structures, complex mixtures with Packmol.
  • Slice surfaces, create supercells.
  • Easy toggling between clusters and periodic systems.

Electronic energy level diagram of ground state U@Au14


Run:
  • Windows, Mac, Linux.
  • Cross-platform compatible, remote queues.
  • Chained jobs, scripting, workflows.

Calculated X-ray absorption spectrum for Fe2(CO)9 (absorption peaks in red, ionization blue).


Analyze:
  • Quick visualization of MOs, densities, properties.
  • Orbital level diagrams.
  • (partial) DOS, band structures, many spectra.
  • Movies of vibrations, optimization, MD trajectories.


To learn more please visit SCM page.


 
Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with integrated GUI.

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 all-electron basis sets. 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 supported by experts with decades of experience. The best way to convince yourself is to try out the fully functional ADF Modeling Suite.

Donor-accpetor interactions for the hydrogen bonds in the AT base pair, enhanced by the sp2 hybridization.

 
ADF feature list
Structure and reactivity:
  • Stable and efficient Geometry optimization and TS searches (EF, TSRC, NEB).
  • IRC, LT, (analytical) frequencies.
  • Excited state optimizations with TDDFT gradients.
  • Initial Hessian estimate, constraints, restraints possible.
  • Cartesian, internal and delocalized coordinates.
  • Fast pre-optimization with UFF, MOPAC, and DFTB.

Model Hamiltonians:
  • Modern and conventional xc functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials.
  • Relativistic effects (ZORA and X2C, both scalar and spin-orbit coupling) for optimizations and spectroscopy.
  • Solvents and other environments: COSMO, QM/MM, QUILD, DRF, SCRF, 3D-RISM, FDE, DIM/QM.
  • Homogeneous electric fields, point charges.

Spectroscopic properties:
  • IR spectra, MBH, VCD, Franck-Condon factors.
  • (Resonance) Raman, vibrational Raman optical activity (VROA), SERS, SEROA, SERHRS.
  • UV/Vis spectra: open shell, closed shell, spin-orbit coupled, oscillator strengths, vibrational resolution, X-ray absorption spectra, core excitations.
  • Ligand-Field DFT (LFDFT) for d-d and d-f transitions.
  • Frequency-dependent (hyper-)polarizability (nonlinear optics).
  • Lifetime effects, dispersion coefficients.
  • Circular Dichroism (CD) rotatory strengths, optical rotatory dispersions (chiral molecules).
  • Magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B terms.
  • NMR chemical shift and spin-spin coupling.
  • ESR (EPR) g-tensor, hyperfine A-tensor, ZFS.
  • NQCC (EFG), Q-tensor.
  • Mössbauer spectroscopy, NRVS.

Analysis:
  • Energy decomposition analysis of molecules built from fragments.
  • ETS-NOCV: combined charge and bond energy analysis, NCI, SEDD, DORI.
  • Mulliken, Voronoi, and Hirshfeld charges, AIM, bond orders, NBO, (partial) DOS.
  • Efficient use of molecular symmetry.

Electronic transport properties:
  • Non-self-consistent Green’s function (NEGF).
  • Transfer integrals.
  • Electronic couplings with FDE.
  • Exciton couplings.

Accuracy and efficiency:
  • Slater-type basis sets.
  • Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic.
  • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse.
  • Efficient parallelization.
  • Density fitting, linear scaling techniques, distance cut-offs.
  • Modern and stable SCF convergence algorithms (LISTi, EDIIS, ARH).


To learn more please visit SCM page.


 
Periodic DFT code BAND is a perfect companion to ADF, with the same basis sets and relativistic treatment. BAND is also strong in (core) electronic properties and analyzing orbitals and chemical bonds. It is particularly fast for low-dimensional and empty systems.

Periodic DFT calculations of single-layer transition-metal dichalcogenides in high external electric fields.
 
Selected features:
  • Spectra: NMR, EPR (g & A tensors), EFG, Q-tensor, EELS.
  • Analysis: (P)DOS, band structures, COOP, AIM, ELF, EDA.
  • Lattice optimization, phonons.
  • Metal dielectric functions: TDCDFT, polarization functional for optical response.
  • Latest functionals: Grimme D3, D3(BJ) dispersion, Truhlar mGGAs & NGAs.
  • Specialized band gap functionals: GLLB-sc, TB-mBJ, GGA+U.

pEDA-NOCV: σ-donation from and π-back-donation to CO, adsorbed on Si (top) and TiO2 (bottom).


Why use BAND instead of a plane wave code?
  • Make life easy: build and visualize with the same GUI.
  • Cluster & periodic systems with same orbitals and density integration.
  • Treat all electrons, including core-hole states (NEXAFS).
  • Surfaces are true 2D, nanotubes are true 1D.
  • Relativistic effects treated efficiently and accurately (ZORA).
  • Homogeneous electric fields.
  • Continuum solvation with COSMO.
  • Calculate many spectra, orbitals & density properties.


To learn more please visit SCM page.


 
Density-Functional based Tight-Binding (DFTB) enables calculations on large systems for long timescales even on a desktop computer. Relatively accurate results are obtained at a fraction of the cost of DFT by reading in pre-calculated parameters (Slater-Koster files), using a minimal basis and only including nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections and third-order corrections accurately handle charged systems.

DFTB can treat molecular as well as periodic systems (1D for nanotubes, 2D for surfaces, 3D for bulk), and as such can be used as a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND.


Zeolite-catalyzed hydrolysis: DFT/DFTB calculations of reaction pathway for monopropylene glycol formation.

Options and features for DFTB calculations:
  • Fast and easy preparation, execution, and visualization of calculations via the GUI.
  • Seamless interface with ADF and BAND through the GUI, fast pre-optimization.
  • Self-consistent charges at the second order (SCC-DFTB) and third order (DFTB3).
  • Dispersion corrections (D3, D3-BJ, UFF).
  • Geometry optimization of minima and transition states.
  • Molecules and periodic structures.
  • UV/VIS, IR spectra, phonons, pDOS.
  • Band structures and Density of States.
  • Molecular dynamics.
  • Charge transport with NEGF.


To learn more please visit SCM page.


 
ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive force field approach. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

While traditional force fields have difficulties treating certain elements, such as transition metals, the bond-order based reactive force field can in principle deal with the whole periodic table. ReaxFF includes over 50 parameter files for many different combinations of elements. Furthermore, a (re)parameterization tool helps to refine force fields or build new parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including solvent environments, interfaces, and molecules on metal (oxide) surfaces.

ReaxFF MD simulations for hydrogen trapping at the nanovoids and at the ferrite-cementite interfaces.


GUI: preparation, execution & analysis:
  • Easy to set up complex systems with Packmol builder.
  • Define temperature, volume, and electric field regimes.
  • Various thermostats and barostats.
  • Pressure and bond constraints.
  • Local and remote execution, job monitoring.
  • Analyze changing molecular composition and reaction pathways (ChemTraYzer).
  • Molecule gun.

ReaxFF MD simulation of a combusting char structure surrounded by 14,000 O2 at 3000K (0, 75, and 250ps).


ReaxFF features:
  • Geometry optimization, non-reactive or reactive molecular dynamics.
  • Various ReaxFF force fields.
  • MCFF Optimizer: force field parameterization tool.
  • Model reactions of millions of atoms in a 3D box.
  • Well parallelized and linear-scaling for large systems.
  • Grand-Canonical Monte Carlo: reactivity under thermodynamic equilibrium conditions.
  • Force-bias Monte Carlo: accelerated reactive MD.
  • ACKS2 charge equilibration: correct long-range charge behavior (batteries, enzymes).
  • eReaxFF: explicit electrons.


To learn more please visit SCM page.


 
The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC).

Prediction of SO2 solubilities in [BMIM]+[MeSO4], compared with experiments at different temperatures.


COSMO-RS properties:
  • Solubilities, partition coefficients (log P, log kOW).
  • pKa values.
  • Activity coefficients, solvation free energies, Henry’s law constants.
  • Vapor pressures, boiling points, vapor-liquid diagrams binary and ternary mixtures (VLE/LLE).
  • Excess energies, azeotropes, miscibility gaps.
  • Composition lines, flash points.

COSMO-SAC models and experimental vapor pressures for the acetone-water system.


A database of 1892 compounds (solvents, small molecules) facilitates instantaneous predictions of log P, solubilities, and other properties. It is easy to add other molecules to the database with a prescribed ADF calculation. Tutorials show step-by-step how to set up COSMO-RS property calculations with the GUI. Scripting tools enable rapid solvent screening, e.g. to find the solvent combination which best partitions a drug and its main contaminant, or to determine the best excipients.


To learn more please visit SCM page.


 
To learn more please visit SCM page.