Quality Software. Quantum Science. ADF www.scm.com 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 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 package Excels in modeling transition metals Spectroscopy and heavy elements ADF is a popular tool to predict and understand To treat molecules with heavy elements magnetic, electric, optical and vibrational accurately, relativistic effects need to be spectroscopy, in particular in systems with taken into account. ADF and BAND feature transition metals where relativistic effects play scalar relativistic and full spin-orbit coupling a defining role. The long list of available Hamiltonians through the zeroth-order regular spectroscopic properties, most of which can approximation (ZORA) of the Dirac equation. be calculated efficiently in parallel, continues All-electron basis sets for the entire periodic to expand. We provide the latest exchange- table remove the need for pseudopotentials/ correlation (xc) functionals, including model effective core potentials. Our modern SCF potentials specifically targeted at improved algorithms converge even for difficult systems, optical and magnetic spectra. such as open-shell transition metal compounds. 3 Structure & Reactivity Accurate, robust, fast, and easy to use ADF and BAND have an efficient and stable ADF has an accurate and tunable integration geometry optimizer for both minima and scheme and flexible and stable SCF convergence transitions states (TSs). Even notoriously difficult algorithms. Our software developers follow the TSs can be located with a properly defined TS latest trends in xc functionals, ensuring the reaction coordinate (TSRC). Nudged elastic availability of modern as well as old-time favorite band and IRC are available to trace full reaction xc functionals, including hybrids, metaGGAs and paths. Analytical second derivatives yield normal dispersion corrections. All-electron and frozen- modes and IR spectra, while Raman intensities core basis sets are available up to quadruple-zeta can be calculated for selected modes. Modern for the entire periodic table (H - Uuo). ADF’s meta-GGA, dispersion-corrected, and hybrid Slater-type basis sets resemble the true atomic functionals give excellent results for reaction orbitals more closely than commonly used barrier heights and various chemical analysis Gaussian functions, and are more efficient than tools provide unprecedented insight in structure plane waves for 1D, 2D, and empty 3D periodic and reactivity. structures. Linear scaling techniques and good parallelism up to hundreds of processor Molecules, clusters, polymers, cores makes ADF a very fast program. All our surfaces, solids, liquids programs and the easy graphical user interface The molecular ADF code treats molecules and run out of the box on Mac, Windows or Linux/ clusters in the gas phase or embedded in a UNIX. solvent or protein environment. Our periodic BAND program with localized orbitals deals Expert staff and support with solids as well as with periodic systems SCM provides expert technical and scientific in one (polymers) or two (slabs or surfaces) support by our highly trained team of theoretical dimensions, without resorting to an artificial chemists and physicists with many decades of and inefficient slab-gap approach. The DFTB combined experience in ADF development and and MOPAC programs are fast approximate applications. Active collaborations with a large quantum programs to calculate molecules or number of academic development groups and periodic systems (1D, 2D or 3D) while ReaxFF interactions with users ensure a rapid growth of is a reactive force field approach to study the ADF functionality at the forefront of research. 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). 4 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 All-electric single-molecule motor calculated with ADF. electronic transport properties through Green’s See www.scm.com/News/Seldenthuis. functions. Modern xc functionals (dispersion corrections, BAND shares a lot of functionality with the (hybrid) metaGGAs) as well as established molecular ADF code, including chemical analysis functionals (PBE0, B3LYP, BP86) are available (p. 12) and spectroscopic properties: NMR, EPR, and environment effects of solvents, electric and Electric Field Gradients (p. 6). BAND is the fields and large non-reactive parts (e.g. proteins, perfect companion to ADF for surface science, catalysts) can be accounted for in various ways featuring a true 2D approach for molecule- (p. 10). An extensive amount of comprehensive surface interactions, homogeneous electric analysis tools (p. 12) afford precious in-depth field, and local density of state (LDOS) for understanding in chemical structure and STM images. The analysis of molecule-surface reactivity. 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. Solvated Ru complex on a TiO2 surface calculated with the COSMO model in BAND. 5 Spectroscopic properties One of ADF’s strong points is the enormous IR, (resonance) Raman, VROA, VCD breadth of properties, which can be calculated Analytic and numerical second derivatives with high accuracy (basis sets, relativistic effects, yield IR frequencies and intensities. Raman modern functionals) and efficiency (linear scattering intensities and depolarization ratios scaling techniques, parallel implementation). 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. The IR spectrum of Cr(CO)6 with animation of the vibrational modes. (Vibrationally resolved) UV/Vis or X-ray spectra; (hyper)polarizabilities, vdW coefficients Excitation energies, oscillator strengths, for vibrationally resolved UV/Vis and X-ray frequency-dependent (hyper)polarizabilities spectra. X-ray structure factors for crystals can (nonlinear optics), and van der Waals dispersion be computed with BAND. Excitation energies coefficients, are all available in ADF as may be calculated state-selectively for open- applications of time-dependent DFT (TDDFT). and closed-shell systems. Unique to ADF, with self-consistent spin-orbit coupling TDDFT Dynamic polarizabilities are available through phosphorescence lifetimes can be calculated, calculated lifetimes at or near resonance. TDDFT important for Organic Light Emitting Diodes gradients allow excited state optimization (OLEDs), see http://www.scm.com/News/ and the calculation of Franck-Condon factors OLEDs.html. 6 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