Quality Software. Quantum Science.

w w w.scm.comADF

Contents

Key benefits of ADF package ............................................ 3

Our DFT programs ADF and BAND .............................. 5

Spectroscopic properties .................................................... 6

Structure and reactivity ...................................................... 9

Model Hamiltonians ........................................................... 10

Chemical analysis ................................................................ 12

Accuracy and efficiency .................................................... 14

DFTB and MOPAC .............................................................. 16

ReaxFF ..................................................................................... 17

COSMO-RS ........................................................................... 18

Integrated Graphical User Interface .............................. 19

Background information ................................................... 21

Feature list ..............................................................................22

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Quality Software. Quantum Science. Heavy elements & spectroscopy

Molecules, surfaces & crystals

Understand & predict

Accurate & efficient

User-friendly & expert support

The Amsterdam Density Functional software suite for chemistry and materials science:

● ADF: accurate DFT for molecules in gas and solution

● BAND: periodic DFT for solids, surfaces and polymers

● DFTB, MOPAC: fast approximate quantum methods (0-3D)

● ReaxFF: reactive MD of complex chemical systems

● COSMO-RS: quantum-based fluid thermodynamics

● GUI: easy preparation, execution and analysis

Key benefits of ADF packageExcels in modeling transition metals and heavy elements To treat molecules with heavy elements accurately, relativistic effects need to be taken into account. ADF and BAND feature scalar relativistic and full spin-orbit coupling Hamiltonians through the zeroth-order regular approximation (ZORA) of the Dirac equation. All-electron basis sets for the entire periodic table remove the need for pseudopotentials/effective core potentials. Our modern SCF algorithms converge even for difficult systems, such as open-shell transition metal compounds.

SpectroscopyADF is a popular tool to predict and understand magnetic, electric, optical and vibrational spectroscopy, in particular in systems with transition metals where relativistic effects play a defining role. The long list of available spectroscopic properties, most of which can be calculated efficiently in parallel, continues to expand. We provide the latest exchange-correlation (xc) functionals, including model potentials specifically targeted at improved optical and magnetic spectra.

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Structure & ReactivityADF and BAND have an efficient and stable geometry optimizer for both minima and transitions states (TSs). Even notoriously difficult TSs can be located with a properly defined TS reaction coordinate (TSRC). Nudged elastic band and IRC are available to trace full reaction paths. Analytical second derivatives yield normal modes and IR spectra, while Raman intensities can be calculated for selected modes. Modern meta-GGA, dispersion-corrected, and hybrid functionals give excellent results for reaction barrier heights and various chemical analysis tools provide unprecedented insight in structure and reactivity.

Molecules, clusters, polymers, surfaces, solids, liquidsThe molecular ADF code treats molecules and clusters in the gas phase or embedded in a solvent or protein environment. Our periodic BAND program with localized orbitals deals with solids as well as with periodic systems in one (polymers) or two (slabs or surfaces) dimensions, without resorting to an artificial and inefficient slab-gap approach. The DFTB and MOPAC programs are fast approximate quantum programs to calculate molecules or periodic systems (1D, 2D or 3D) while ReaxFF is a reactive force field approach to study the chemical reaction dynamics of large 3D periodic boxes of complex systems (e.g. gas mixtures, solutions, liquid-surface interactions). Going beyond the atomistic level, the COSMO-RS module enables prediction of thermodynamic properties of solutions and mixed fluids (liquids and gases).

Accurate, robust, fast, and easy to use ADF has an accurate and tunable integration scheme and flexible and stable SCF convergence algorithms. Our software developers follow the latest trends in xc functionals, ensuring the availability of modern as well as old-time favorite xc functionals, including hybrids, metaGGAs and dispersion corrections. All-electron and frozen-core basis sets are available up to quadruple-zeta for the entire periodic table (H - Uuo). ADF’s Slater-type basis sets resemble the true atomic orbitals more closely than commonly used Gaussian functions, and are more efficient than plane waves for 1D, 2D, and empty 3D periodic structures. Linear scaling techniques and good parallelism up to hundreds of processor cores makes ADF a very fast program. All our programs and the easy graphical user interface run out of the box on Mac, Windows or Linux/UNIX.

Expert staff and supportSCM provides expert technical and scientific support by our highly trained team of theoretical chemists and physicists with many decades of combined experience in ADF development and applications. Active collaborations with a large number of academic development groups and interactions with users ensure a rapid growth of ADF functionality at the forefront of research.

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Our DFT programs: ADF and BAND Key benefits for our molecular ADF and periodic BAND programs are summarized on the previous pages. Below we highlight a few of the ever-expanding list of capabilities.

ADF is an efficiently parallelized, powerful computational chemistry program to model, comprehend, and predict chemical structure and reactivity (p. 9). A vast range of spectroscopic properties can be calculated (p. 6), with inclusion of relativistic effects across the entire electromagnetic spectrum from radio waves (NMR) to γ-rays (Mössbauer spectroscopy). ADF can also optimize excited states and calculate phosphorescence with TDDFT, and calculate electronic transport properties through Green’s functions.

Modern xc functionals (dispersion corrections, (hybrid) metaGGAs) as well as established functionals (PBE0, B3LYP, BP86) are available and environment effects of solvents, electric fields and large non-reactive parts (e.g. proteins, catalysts) can be accounted for in various ways (p. 10). An extensive amount of comprehensive analysis tools (p. 12) afford precious in-depth understanding in chemical structure and reactivity.

All-electric single-molecule motor calculated with ADF.

See www.scm.com/News/Seldenthuis.

Solvated Ru complex on a TiO2 surface calculated with

the COSMO model in BAND.

BAND shares a lot of functionality with the molecular ADF code, including chemical analysis (p. 12) and spectroscopic properties: NMR, EPR, and Electric Field Gradients (p. 6). BAND is the perfect companion to ADF for surface science, featuring a true 2D approach for molecule-surface interactions, homogeneous electric field, and local density of state (LDOS) for STM images. The analysis of molecule-surface interactions is facilitated by a consistent accurate description of molecules and surfaces alike, with the same algorithms as ADF for explicit relativity, modern xc functionals, dispersion corrections, and solvent effects via COSMO. Specific properties for periodic systems include: phonon spectra and smooth band structures which can be visualized in our GUI with accompanying points and paths in the Brillouin zone, and frequency-dependent dielectric functions.

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The IR spectrum of Cr(CO)6 with animation of the vibrational modes.

Spectroscopic propertiesOne of ADF’s strong points is the enormous breadth of properties, which can be calculated with high accuracy (basis sets, relativistic effects, modern functionals) and efficiency (linear scaling techniques, parallel implementation).

(Vibrationally resolved) UV/Vis or X-ray spectra; (hyper)polarizabilities, vdW coefficientsExcitation energies, oscillator strengths, frequency-dependent (hyper)polarizabilities (nonlinear optics), and van der Waals dispersion coefficients, are all available in ADF as applications of time-dependent DFT (TDDFT).

Dynamic polarizabilities are available through calculated lifetimes at or near resonance. TDDFT gradients allow excited state optimization and the calculation of Franck-Condon factors

IR, (resonance) Raman, VROA, VCDAnalytic and numerical second derivatives yield IR frequencies and intensities. Raman scattering intensities and depolarization ratios may be calculated for all or for selected vibrations. ADF also features resonance Raman spectra, vibrational (resonance) Raman optical activities (VR(R)OAs), and vibrational circular dichroism (VCD) spectra.

for vibrationally resolved UV/Vis and X-ray spectra. X-ray structure factors for crystals can be computed with BAND. Excitation energies may be calculated state-selectively for open- and closed-shell systems. Unique to ADF, with self-consistent spin-orbit coupling TDDFT phosphorescence lifetimes can be calculated, important for Organic Light Emitting Diodes (OLEDs), see http://www.scm.com/News/OLEDs.html.

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Calculated vibronic fine structure of OLED emitter Pt(4,6-dFppy)(acac) in excellent agreement with experiment.

CD, ORD, MCD, Verdet constant, magnetizabilities Circular dichroism (CD) and optical rotatory dispersion (ORD) spectra of chiral molecules are available as an application of TDDFT in ADF. Also frequency-dependent magnetizabilities, Verdet constants, and the A, B, and C-terms of magnetic circular dichroism (MCD) can be calculated.

Calculated VCD spectra identify the absolute configuration of chiral molecules. V. P. Nicu and E.-J. Baerends, Phys. Chem.

Chem. Phys. 11, 6107, (2009).

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NMR, ESR, EFG, Mössbauer, NRVSScalar relativistic or spin-orbit coupling in combination with all-electron Slater-type basis sets in ADF afford accurate NMR chemical shifts and spin-spin couplings, ESR (EPR) g-tensors, magnetic hyperfine tensors (A-tensors), zero-field splittings (ZFS, D-tensors), and nuclear quadrupole coupling constants (EFG, Q-tensors). Electron densities at the nucleus are available for Mössbauer spectroscopy and partial vibrational densities of states (PVDOS) yield nuclear resonance vibrational spectra (NRVS). For periodic structures NMR chemical shifts, EFG, and ESR (A-tensor, g-tensor) spectra are available through BAND.

The experimental 29Si NMR spectrum of a PtSi complex

can only be reproduced with full spin-orbit coupling

calculations. Stars indicate spinning side bands and 195Pt

satellites. L. A. Truflandier et al. Angew. Chem. Int. Ed. 50,

255 (2011).

Dielectric functions and EELSThe TDDFT implementation in BAND enables the accurate calculation of frequency-dependent dielectric functions and the electron energy loss function (EELS). Metallic systems, including spin-orbit effects, are supported with the Vignale-Kohn approximation.

Dielectric function of Cu:

comparison between TDCDFT

calculations (using the Vignale-

Kohn functional) and experimental

results. Berger et al., Phys. Rev. B,

74, 245117 (2007).

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Structure and reactivity Minima and transition states (TSs) are most effectively optimized with ADF’s delocalized coordinates, which can also handle shallow potential energy surfaces (PESs), for instance weak bonds and floppy modes. Scalar and spin-orbit relativistic effects may be included and excited states can be optimized with TDDFT. Especially beneficial to ensure expedient convergence to the correct TS is the option to generate an initial (partial) Hessian quickly with MOPAC or DFTB or more accurately with analytical GGA second derivatives. Constraints

Increased activity of Pd-catalyzed allylic alkylation understood by destabilization of the Pd-allyl intermediate.

Wassenaar, J. et al. Nature Chem. 2, 417-421 (2010).

and restraints can also help to locate the desired stationary point more quickly. Apart from eigenvector following, TSs may be optimized with the Nudged Elastic Band algorithm or by defining any combination of coordinates as a Transition State Reaction Coordinate (TSRC). Reaction paths are analyzed with intrinsic reaction coordinates ( IRC) or linear transit (LT). Extensive analysis tools (p. 12) enable deep insight in chemical reactivity, facilitating prediction of structure-activity relationships for instance to generate new catalyst leads.

TSs and minima in periodic systems can be calculated with BAND, which now also features full spin-orbit coupled gradients and lattice parameter optimization with numerical gradients. Several speed-ups enable BAND calculations on increasingly larger unit cells. Frequencies and phonon dispersion curves are available through numerical second derivatives. The latest xc functionals, including metaGGAs and dispersion corrections (D3, D3-BJ), are available as well as specialized xc functionals to obtain improved band gaps (GGA+U and TB-mBJ). Like with ADF, many analysis tools facilitate a detailed understanding of electronic structure and chemical reactivity (p. 12).

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Model HamiltoniansTransition metals and heavy elementsADF and BAND stand out in treating systems with metals and heavy atoms. Relativistic effects can be included accurately with ZORA (scalar relativistic or spin-orbit coupling). All-electron as well as frozen core basis sets up to quadruple zeta are available for all elements (1-118) of the periodic table. This removes the need for pseudopotential/effective core potential (ECP) approximations, even for systems containing lanthanides or (trans)actinides.

Users recommend our DFT software for the balanced, stable treatment of simple organics and complex open-shell transition metal compounds alike. Consequently, ADF and BAND are popular computational tools in organometallic and inorganic chemistry as well as materials science.

Relativity in heavy elements at

work: the voltage of lead batteries

is greatly increased by relativistic

shifts of the unoccupied Pb 6s

states closer to the Fermi level.

NR: non-relativistic, SR: scalar

relativistic, FR: full relativistic

(spin-orbit coupling). R. Ahuja et

al. Phys. Rev. Lett. 106, 018301

(2011).

Modern xc energy functionals and potentials A variety of the most accurate modern (meta-)GGA and (meta) hybrid xc energy functionals are all evaluated simultaneously in ADF. Analytic second derivatives are available for (meta-)GGAs and analytic gradients for (meta)hybrid functionals (e.g. B3LYP, M06). Model xc potentials with correct asymptotic behavior, such as SAOP and GRAC are also available for reliable property calculations. BAND also offers the latest (meta-)GGAs, Hubbard U parameters, and LB94 and TB-mBJ model potentials. For weakly bound systems Grimme’s dispersion-corrected functionals (D3, D3-BJ) may be employed for geometry optimizations and frequency calculations in ADF and BAND.

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Large systems: solvents, proteins and other environmentsVarious strategies are available to study molecules or unit cells with many atoms. Fast DFTB, semi-empirical (p. 16), and ReaxFF (p. 17) methods can treat up to thousands of atoms on a modern computer or small-sized computer cluster, which makes them ideal tools to gain global, approximate insight in large chemical systems.

Partitioning a molecule or protein in an active site and its surroundings allows the chemically reactive part to be treated with high accuracy DFT while the remainder is handled with approximate, fast methods. Mixed quantum mechanics and molecular mechanics (QM/MM) calculations are available with standard (SYBYL, Amber, UFF) or user-specified force fields. The Discrete Reaction Field (DRF) model enables QM/MM calculation with polarizable MM atoms. The QUILD (QUantum regions Interconnected by Local Descriptions) tool

offers a subtractive ONIOM-like multi-level approach in which many partitioned regions can be treated at different levels of accuracy. Each region can be treated with MM, semi-empirical methods, DFTB or DFT, with the added flexibility to vary basis set and xc functional per region. DFT-only calculations of large systems can be sped up with the frozen-density embedding (FDE) approach that freezes part of the electron density of the system. With the GUI it is straightforward to partition a large system into regions and set up QM/MM, QUILD, or FDE calculations.

Implicit solvent effects for molecules, polymers and surfaces may be included with the conductor-like screening model (COSMO), or for molecules with the three-dimensional reference interaction site model (3D-RISM). Static homogeneous fields can be applied to molecules and surfaces.

With the GUI it is easy to partition

systems into regions and set up QM/

MM, QUILD or FDE calculations.

MD, scripting, complex tasksAdvanced molecular dynamics runs, including adaptive QM/MM or multi-level and biased MD (meta-dynamics) are available with the python interface PyMD. PyMD can use any combination of forces from our DFT, semi-empirical and MM codes. For advanced, complex jobs and multi-step workflows the open-source PyADF scripting environment can be used in addition to the ADF tools adfprepare and adfreport.

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Chemical analysis ADF contains several unique analysis options to obtain a detailed understanding of the chemical problem at hand. These methods stress the underlying philosophy that the Kohn-Sham orbitals in DFT are meaningful for a quantitative Molecular Orbital (MO) theory. With the completely integrated GUI one can seamlessly switch between various analysis tools.

Molecule built from fragmentsIn ADF the total system is built up from fragments, which can be entirely user-specified units such as atoms, molecules, and combinations or parts of molecules. The

ADF’s bond energy analysis from fragment orbitals gives unique insight in the bonding of complex systems like this

Molybdenum - Zinc cluster. T. Cadenbach et al., Angew. Chem. Int. Ed. 47, 9150 - 9154 (2008).

MOs of the complete system result from the interaction of the Fragment Orbitals (FOs) of these chemically meaningful sub-units, handily visualized as an interaction diagram with the GUI.

With Morokuma’s bond energy decomposition scheme the interaction energy is decomposed in chemically intuitive quantities: symmetry adapted orbital interactions, electrostatic energy and Pauli repulsion. With the extended transition state - natural orbitals for chemical valence (ETS-NOCV) method charge, bond order, and energetic analysis are combined in a single framework.

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Advanced charge density and bond order analysisMulliken charges are printed, however, ADF offers much more robust, basis-set independent algorithms to assign atomic charges. The multipole-derived charge (MDC) analysis reproduces dipole and higher multipole moments of the molecule exactly. Voronoi deformation density (VDD) and Hirshfeld atomic charges are often in agreement with chemical intuition. Nalewajski bond orders can be calculated and correlate well with experimental trends and chemical intuition, even for transition metal compounds. ADF and BAND contain an extremely fast grid-based implementation to calculate atoms-in-molecules (AIM, Bader analysis) properties, so that an AIM analysis of a 300-atom carbon nanotube only takes 2 minutes. Critical points, bond

paths and basins can be easily visualized with our GUI. Weinhold’s Natural Bond Order (NBO - through GENNBO) and the Electron Localization Function (ELF) are also available.

Densities of States (DOS), band structuresFor both molecules and periodic systems, the total DOS and partial DOS (PDOS) can be visualized with the GUI, and these can be further refined in terms of the atomic orbital angular moment (s, p, d, f). Crystal orbital overlap populations (COOP) can also be calculated. Orbitals and density properties (AIM, ELF) are quickly evaluated and visualized on a grid. With local DOS (LDOS) in BAND, STM images can be modeled. BAND produces smooth band structures through interpolation in k-space.

Silicon band structure with Brillouin zone path visualization.

Molecular symmetryADF uses the full molecular symmetry, including non-Abelian groups, such as C∞v, D∞h, Td, Oh, Ci, Cs, Cn, Cnv, Cnh, Dn, Dnv and Dnh. The

proper symmetry labels of orbitals, excitations, and vibrational modes are provided in the output and in the GUI.

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Accuracy and efficiencySlater-type basis setsADF uses Slater-Type Orbitals (STOs) as basis functions. These resemble the true atomic orbitals more closely than the more common Gaussian-Type Orbitals (GTOs). In particular, STOs have the correct behavior at the nucleus (cusp) and at long distances (e-r decay), which significantly improves the description of spectroscopic properties. Therefore, far fewer STOs than GTOs are needed for a given level of accuracy. ADF has a database consisting of thoroughly tested basis set files, ranging in quality from single-zeta to quadruple-zeta basis sets with various diffuse and polarization functions. All-electron and frozen-core basis sets are available for all elements of the periodic table up to the transactinide Uuo (118). The frozen-core approximation can be used to considerably reduce the computation time for systems with heavy nuclei in a controlled manner.

Integration schemeADF uses the unique Te Velde - Baerends numerical integration scheme, in which the grid is automatically adapted to the available basis functions and to the number of significant digits demanded by the user through a single input parameter. It is straightforward to do very accurate integrations with far fewer points than in less highly developed schemes.

Single-CPU and parallel performanceSCM cooperates with major hardware vendors to optimize performance of all our program modules for all popular computer platforms (Mac, Windows, Linux/UNIX). The code is fine-tuned and optimized for different compilers and hardware configurations.

The majority of our programs has been efficiently parallelized for both shared-memory and distributed memory systems, including multi-core desktop machines or simple Linux clusters. For many standard types of calculation, including NMR, analytical Hessian, and TDDFT calculations, ADF may scale well up to hundreds of processor cores. A shared-memory library now removes previous memory bottlenecks related to the memory available per processor core, thus enabling treatment of large molecules.

Geometry optimization of a 197-atom system, DZP

basis set (2475 Cartesian basis functions) with M06-L,

performed by JACI on the TSUBAME2.0 supercomputer.

Slaters give consistent and rapidly converging results

outperforming Gaussians and ECP. M. Güell, J. M. Luis,

M. Solà, and M. Swart, J. Phys. Chem. A 112, 6384 (2008).

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Linear scaling techniquesDensity fitting reduces the cost of calculating Coulomb integrals. Overlap integrals are negligible for atoms that are far apart and do not need to be evaluated, reducing the computational complexity for the most time-consuming parts from a cubic dependence to a linear dependence on the number of orbitals - from O(N3) to O(N). Linear scaling can be approached more efficiently for larger systems, leading to considerably faster results.

By using symmetry, large nanotubes can be handled

rapidly on a modern desktop computer.

Efficiency in BANDThe localized atomic orbital (LCAO) basis sets employed in BAND allow for the proper modeling of one-dimensional (polymers) and two-dimensional (surfaces) periodic systems without artifacts and reduced performance arising from the artificial three-dimensional periodicity necessary in popular plane wave codes. BAND may employ precisely the same Slater orbitals as ADF, to facilitate comparison between molecules and condensed phase, but also features more accurate numerical atomic orbitals (exact solutions for the free atom).

Density properties, such as this STM image (LDOS) of Pt

on Ge(100) are quickly calculated and visualized on a grid.

SymmetryADF properly exploits symmetry to the fullest by calculating only symmetry-unique integration points and matrix elements. The considerable reduction of integration grids and matrices speed up the calculations accordingly.

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DFTB and MOPACFast and effective Density Functional approachDensity Functional based Tight Binding (DFTB) provides relatively accurate results at a fraction of the cost of a DFT evaluation through parameterization of the integrals. We continue to implement more DFTB parameters in view of the QUASINANO project in collaboration with Prof. Heine’s group. Parameters can also be obtained from www.dftb.org. Long-range interactions are described with empirical dispersion corrections and the novel DFTB3 approach handles charged systems accurately. As such, relatively accurate simulations of large systems and long time scales (molecular dynamics), can be achieved even on desktop computers.

With the GUI a large, complex system is set up with ease, and calculations can be run

with DFTB or MOPAC on a desktop computer.

Semi-empirical program for transition metalsStewart’s MOPAC2009 program is integrated in our GUI, and can currently be included free of charge for academic ADF users. PM6 parameters are available for 70 elements, including all transition metals (H - Bi, excluding most Lanthanides). Recent refinements include corrections for dispersion and hydrogen bonding (PM6-DH series).

Pre-optimizationThree options are available for pre-optimization for molecules as well as periodic systems (1D, 2D, 3D). By far the quickest method is the universal force field (UFF), which can be applied to the entire periodic table. If parameters are available for your system, the semi-empirical methods MOPAC2009 and DFTB are also available as fast pre-optimizers that are generally more accurate than UFF. Through the integrated GUI, geometries and Hessians can be passed on easily between modules.

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ReaxFFReactive molecular dynamics of large, complex systemsThe reactive force field method of van Duin and coworkers (J. Phys. Chem. A 105, 9396 (2001)) is aimed at understanding chemical reaction dynamics of complex mixtures and solid-liquid interfaces. SCM has parallelized the original ReaxFF code and further optimized it by removing memory bottlenecks. Systems consisting of a 3D box of multiple molecules totaling tens of thousands of atoms can now be modeled on a desktop computer.

Parameter sets are included for many elements and new sets for specific and generic reaction systems are continuously being developed. Traditional force field lack this breadth and flexibility. ReaxFF has been used over the past decade in various studies of inhomogeneous reactive systems, including solvent environments, interfaces, and

molecules reacting with metal and metal oxide surfaces. Dynamics employ velocity Verlet with a Berendsen thermostat for NVT, NPT or NVE ensembles and reactions may also be enforced with constrained dynamics. Temperatures can be initialized and ramped separately for each different region. With the GUI the systems can be set up, run and visualized with ease.

Force field parameters are continuously being developed

in order to tackle increasingly complex problems in

material science, such as this H2O/Cu/ZnO system

(ongoing work van Duin/Hermansson)

A ReaxFF dynamics run (methane combustion) is visualized, tracking temperature, energy components and the

concentrations of reactants, products and intermediates interactively.

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COSMO-RSOur COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) program allows the prediction of many properties of pure fluids, fluid mixtures, and solutions:

activity coefficients, solvation free energies Henry’s law constants solubility partition coefficients (log P) partial/total vapor pressures, boiling points

of solvents and mixtures vapor-liquid and liquid-liquid diagrams

binary and ternary mixtures (VLE/LLE) excess energies GE, HE and TSE azeotropes, miscibility gaps pKa values

COSMO-RS and COSMO-SAC utilize potentials and sigma profiles from quantum mechanical calculations on individual molecules as a basis for its thermodynamical analysis. As such COSMO-RS has more predictive power outside the fit sets of more empirical, parameterized methods (e.g. UNIFAC). A database with almost 1900 compounds, primarily solvents and small molecules, is available to users to facilitate easy and rapid calculations. Performing DFT calculations with ADF creates parameters for any additional compound of choice. The GUI offers flexible visualization of diagrams and graphs for easy analysis.

Vapor-liquid diagram (VLE) for ternary

mixture of methanol, acetone and

chloroform.

Solvent/water partition coefficients: experimental and computed with COSMO-RS.

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Graphical User Interface for our modeling programs

Structure builder The powerful GUI has a sophisticated but facile structure builder with a large database of structural motifs, (bio)molecules, and crystals. Crystals can be manipulated to create supercells or slabs and complex solvent or gas mixtures can be created with Packmol, e.g. for use with ReaxFF. Structures can be pre-optimized with UFF, MOPAC or DFTB and smoothly further optimized and analyzed with full DFT in ADF or BAND. The preparation and analysis of multiple jobs is a breeze.

Build molecules with the extensive

library or prepare surfaces with the

easy crystal builder.

With our single integrated Graphical User Interface (GUI) it is straightforward to prepare, execute, and visualize calculations with ADF, BAND, DFTB, MOPAC, ReaxFF, and COSMO-RS. Switching between different modeling programs and analysis or visualization tools is seamless with just the click of a mouse. The GUI works out of the box on any popular machine (Windows, Mac or Linux) and calculations can be run and visualized cross-platform effortlessly. Tutorials and videos ensure that anyone can set up and visualize calculations within an hour after downloading.

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Visualization and analysisJobs can be run on your local machine or on remote Linux clusters, and output can also be visualized cross-platform. With the GUI it is easy to analyze a wealth of calculated properties: level diagrams, Kohn-Sham orbitals, densities, contours, density of states (DOS), band structures (with Brillouin zone paths), and many spectra. All modeling and visualization modules are highly integrated to facilitate analysis. For instance, a vibration is visualized when its IR peak is clicked and orbitals involved in an excitation are shown when the one-electron contribution is clicked. Movies of vibrations, optimizations, IRCs, and molecular dynamics can be visualized and properties tracked. Various thermodynamic properties of fluid mixtures and solutions can be plotted with the COSMO-RS module.

Integration of visualization

modules for easy operation and

analysis.

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Background Supported platforms and source code availability The SCM suite of modeling software runs, in parallel with the provided Platform-MPI or OpenMPI libraries, out of the box on 32 and 64 bits Windows PCs, Macs (10.5+), and Linux machines. Most of the source code for ADF and BAND is available at an additional fee. Pre-built binaries are also available for other platforms (Cray, AIX, SGI, Altix) and custom ports to other systems are considered upon request.

Free trial A free trial can be requested from the SCM web site: http://www.scm.com/trial. The demo license is fully functional and runs on any machine to ensure that you can experience the usefulness of our powerful computational tools in your R&D program.

Documentation and support On our web site www.scm.com step-by-step tutorials, advanced documented examples and detailed user’s guides are available. Furthermore, detailed scientific background is available through review papers and Ph.D. theses. Expert support is available from SCM at support@scm.com.

Academic development groupsThe foundations of ADF were laid mainly by the work of professors Baerends and Ziegler, starting already in the 1970s. Through extensive academic collaborations with development groups around the world 82 developers have contributed to what our programs are today. Thanks to these academic groups and our own developers, the scope and functionality of our software is continuously expanding. We always welcome suggestions from users for features that would help to advance their R&D in academia and industry.

SCM Originating from the small software development group at the Vrije Universiteit in Amsterdam, Scientific Computing & Modelling N.V. (SCM) is now a thriving private company. Our customers range from academic research groups to government laboratories to private businesses with an interest in research and development. SCM initiates its own ADF developments through its team of highly trained theoretical chemists and physicist and coordinates development efforts from academic development groups worldwide. Maintenance, updates, and distributions of our programs are handled by SCM.

License optionsSCM’s software licenses can be tailored to your specific situation. We offer regional and teaching-only discounts on top of academic discounts. Licenses are multi-platform and may be host-locked or floating, and single year, multi-annual or perpetual. Each module may be licensed separately and for academic ADF users we currently offer MOPAC and DFTB at no additional charge in combination with other modules.

Consultancy services, contract research, custom development SCM also has the expertise to offer companies consultancy services and contract research related to ADF, BAND, DFTB, ReaxFF, and COSMO-RS. A new feature can also be implemented upon request of a specific customer. Contact SCM for further details on these options.

Visit our web site www.scm.com for pricing and ordering information, or send an e-mail to: info@scm.com with your questions or feedback.

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• Analysis o molecule from fragments, symmetry o bond energy analysis, ETS-NOCV o Mulliken, Voronoi, and Hirshfeld

charges, bond orders, NBO, AIM, ELF o (partial) DOS• Accuracy and Efficiency o basis sets Z = 1 to 118, all-electron,

frozen core, SZ to QZ4P o parallelized, linear scaling, distance

cut-offs, density fit, te Velde-Baerends integration

o LISTi, ADIIS, EDIIS, ARH, and spin-flip for flexible and robust SCF convergence

Feature list The molecular ADF program• Structure and Reactivity o optimization (ground and excited states) o transition states

(TS reaction coordinate, EF, NEB), IRC, LT o (analytical) frequencies, initial Hessian

estimates, constraints and restraints o Cartesian, internal, delocalized

coordinates• Model Hamiltonians o relativistic effects

(ZORA, spin-orbit coupling) o modern xc: LDA, GGA, hybrid-GGA,

meta-GGA, meta-hybrid-GGA o dispersion corrections:

D, D3, D3-BJ, dDsC o potential-only: SAOP, GRAC, LB94, OEP o energy-only:

more (hybrid) (meta-)GGAs o solvents, environments: COSMO, QM/

MM, DRF, FDE, SCRF, 3D-RISM, QUILD o electric field, point charges o finite nuclei • Electronic transport: transfer integrals,

non-self-consistent Green’s function• Spectroscopic properties o IR, (resonance) Raman, MBH, VCD,

VROA, Franck-Condon factors o (vibrationally resolved) UV/Vis spectra,

X-ray, core excitations, state selection o CD, ORD, magnetizabilities, MCD,

Verdet constants, Faraday terms o (hyper-)polarizabilities, dispersion

coefficients, lifetime effects o NMR chemical shifts, spin-spin

couplings o ESR (EPR): g-tensor, A-tensor, Q-tensor,

D-tensor (ZFS) o nuclear quadrupole interaction (EFG),

Mössbauer, NRVS

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The periodic BAND program• bulk crystals, polymers, surfaces• geometry optimization (including lattice),

transition state search, frequencies• XC energies, potentials, and forces: LDA, GGA, meta-GGA, dispersion corrections (D, D3, D3-BJ), GGA+U, HTBS, TB-mBJ• relativistic effects with ZORA and spin-orbit

coupling: SCF and forces• COSMO solvation model for surfaces• static homogeneous electric field• TDDFT - frequency-dependent dielectric functions, EELS, metallic systems, SO effects,

Vignale-Kohn functional • DOS (total, partial, population, local), Mulliken

population analysis, form factors, AIM, ELF• STM images, smooth band structures, phonon dispersion curves • bond energy analysis (fragment approach) • NMR chemical shifts, shielding tensors• electric field gradient (NQCC)• ESR (EPR): A-tensor, g-tensor• parallel, linear scaling techniques• numerical orbitals and STOs

DFTB• 2nd, 3rd order self-consistent charges (SCC, DFTB3), dispersion corrections• minima and TS optimization molecules and periodic (1D, 2D, 3D) systems• molecular dynamics with Velocity Verlet, Berendsen and scaling thermostats• phonons, DOS, band structure • parallelized

MOPAC2009• molecules and periodic systems• minima and TSs, COSMO solvation• MNDO, AM1, PM3, PM6, PM6-DH+

ReaxFF• parallelized molecular dynamics and minimizations with reactive force fields• analyze changing composition (reactants,

intermediates, products) during MD run• easy set up of complex mixtures and solid-

liquid interfaces in 3D box with Packmol• define different temperature regimes, pressure constraints, bond constraints

COSMO-RS • predict properties solutions and liquids with

COSMO-RS or COSMO-SAC• solubilities, activity coefficients, solvation free

energies, pKa, VLE (LLE) diagrams • database of almost 1900 molecules

Integrated GUI• set up, run and analyze (complex) jobs for all

programs• queue and monitor jobs on different machines • search: panels, documentation, database • draw molecules or import (extensive database,

.xyz, .pdb, .cif, SMILES)• seamless switching between all calculation

and visualization modules • 3D data fields for orbitals, densities, potentials

and cut planes, contour plots• visualize DOS, IR, Raman, CD, MCD, VCD, optical spectra, and more • electronic band structures, phonon dispersion

curves with Brillouin Zone • display (partial) Density-Of-States for ADF, BAND and DFTB• draw orbital interaction diagrams (fragment approach) • movies of vibrations, optimization, MD steps• prepare multiple ADF calculations and

compare results graphically and numerically • monitor calculation progress, browse output

Tools• QM/MM, QUILD: perform multi-layer calculations • PyMD: advanced MD (multi-scale, adaptive, biased) • scripting to prepare and report multiple complex jobs