Scientific Computing – ADF Features

ADF Features

Folgende Systeme können mit ADF untersucht werden:
  • Moleküle in der Gasphase
  • Solvatisierte Moleküle
  • Moleküle in einer Proteinumgebung
  • Moleküle an Oberflächen
  • Periodische Systeme (Polymere, Oberflächen, Kristalle)
Forschungsbereiche
  • Übergangsmetallchemie und Chemie der schweren Elemente
  • Biochemie
  • Spektroskopie
  • Homogene und Heterogene Katalyse

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Eine Auswahl der Molekularen Eigenschaften
  • IR-, Raman-, UV/VIS Spektren
  • NMR chemische Verschiebungen und Kopplungskonstanten (auch von schweren Elementen)
  • ESR: g-Tensor, A-Tensor, Q-Tensor
  • Ladungsverteilungen, Multipolmomente
  • Polarisierbarkeiten und Hyperpolarisierbarkeiten (statisch und frequenzabhängig)
  • Van der Waals Dispersionskoeffizienten
  • Elektrische Feldgradienten (NQCC)
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Summary ADF2009.01 improvements

ADF

  • Exchange-correlation functionals
    • Gradients and numerical frequencies with hybrid xc potentials (geometry optimization, TS, IRC, LT, numerical frequencies)
    • Hybrids for excitation energies and NMR chemical shifts. PBE0 hybrid for NMR spin-spin couplings
    • meta-GGA's (M06-L, TPSS) and meta-hybrids (M06, TPSSh) during the SCF and optimizations
    • exact exchange optimized effective potential method (OEP)
    • Hybrid functionals with user-defined percentage of HF exchange
    • Dispersion-corrected functionals for heavier elements (Cs-Rn)
  • Spectroscopic properties
    • Resonance Raman implementation using excited-states finite lifetime
    • Magnetic Circular Dichroism (MCD), A, B, and C terms
    • Verdet constant and Faraday B term
    • Mössbauer spectroscopy
    • Perturbative inclusion spin-orbit coupling in excitation energies
    • COSMO in Time-Dependent DFT
    • Nuclear Resonance Vibrational Spectroscopy (NRVS)
  • SCF, potential energy surface, general
    • Self-Consistent Reaction Field (SCRF) method to describe environment effects via MEAD electrostatics program
    • Frozen density embedding (FDE) energy calculation
    • Finite size nuclear charge distribution for core properties
    • Energy analysis: Natural Obitals for Chemical Valence (ETS-NOCV) for comprehensive energy and bonding analysis
    • Energy-DIIS and ARH to solve problematic cases for SCF convergence
    • Mobile Block Hessian (MBH) method for fast frequency calculations and transition-state searches
    • Improvements in multi-level QUILD program including GUI support for ONIOM-type jobs
    • Spin-flip method for converging broken-symmetry systems
    • Block constraints to freeze internal degrees of freedom of (less important) parts of a molecule but allow movement of the block with respect to the rest of the molecule.

ADF-GUI

Editing protein structures (from PDB files) in ADFinput; adding a box of solvent molecules around a solvated molecule.
Support for multi-level calculations by letting the user define different regions in the molecule. For each region the computational method (DFT, MM, DFTB, MOPAC) can be selected and the appropriate input for the (internal or external) program can be set up via the ADF-GUI. This also includes, as a simple case, using ADF-GUI to set up and run a MOPAC2009 calculation, provided it has been installed separately.
The partial (electronic or vibrational) Density-Of-States (DOS) can be visualized interactively to show contributions to the spectrum of user-selected atoms.
OpenBabel has been included in the distribution for guessing bonds and UFF pre-optimizations, and SYMMOL makes symmetrizing molecules much easier. Usability improvements include sequential execution of series of calculations on desktop machine ("queueing") and error reporting for failed jobs.

BAND

BAND now contains the same fast Bader Atoms-In-Molecules implementation as ADF. It can be used to obtain Bader atomic charges for periodic systems. Dispersion-corrected xc functionals were implemented for an accurate description of weak interactions in organic solids, zeolites, and molecule-surface interactions. The revTPSS meta-GGA functional (recently proposed by Perdew et al. as new "workhorse" xc functional) is available for accurate energies. Several other (meta)-GGA's can be used for geometry optimizations and transition state searches. The Electric Field Gradient (EFG) can now be calculated for solids in addition to molecules.

BAND-GUI

A new powerful builder enables constructing complicated periodic geometries, by picking the appropriate space group and using predefined special symmetry positions. A solid can be cut in various ways to create a slab for true two-dimensional periodic calculations. Files in .cif format can be imported, or pick a structure from a small library of standard systems.
The Electron Localization Function (ELF) is calculated and visualized to aid in understanding chemical bonding. Scanning Tunneling Microscopy (STM) images can be calculated and visualized with or without bias. The visualization support for spin-unrestricted calculations has been improved, including the band structure.

DFTB

Several parameter files have been added in the ADF distribution to perform density functional tight binding calculations with the DFTB program.

 

Summary ADF2008.01 improvements

ADF

Ultrafast grid based method for Bader's analysis; life time effects in (dynamic) polarizabilities; magnetizability; new implemention for ADF QM/MM calculations, which can handle large molecules; new optimization branch is now the default for geometry optimizations, TS, and LT; calculation of Franck-Condon factors between two vibrational modes; inclusion of MM dispersion-corrected functionals made easy; calculation of total energy (work in progress); module adfprep is added to facilitate scripting of proper adf jobs; module adfreport makes it easier to get results using scripts.

ADF-GUI

Preoptimization with DFTB or MOPAC. Visualization of NBOs in ADFview added. Easier to set up Raman calculations. Support for most new features.

BAND

Transition state searches; constraints in geometry optimizations; numerical frequencies; ESR g-tensor and A-tensor; Meta-GGA during SCF and analytical gradients; SZ basis set; Histogram-like DOS.

BAND-GUI

Support for new features in BAND (except for Meta-GGA's). A new module, BANDdos, allows the visualization of DOS.

COSMO-RS

A first implementation of COSMO-RS in ADF. The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) method allows the prediction of properties of pure liquids and liquid mixtures,

DFTB

A DFTB program has been added for density functional tight binding calculations.

 

Summary ADF2007 improvements

ADF-GUI
A new module, ADFjobs, facilitates remote job submission and management for ADF and BAND jobs. Other ADF-GUI improvements: atomic data (geometrical) shown, export of movies, energy graphs, import/export of cube files, usability and design improvements.

BAND-GUI
BAND-GUI now contains a crystal and surface builder.

BAND
BAND can now perform geometry optimizations on periodic systems, has improved speed, and contains several extensions to its Time-Dependent DFT module.

ADF
ADF contains improved methods for geometry optimizations, transition state searches, and SCF convergence. Vibrational Circular Dichroism and geometry optimizations with spin-orbit coupling have been implemented. A parallel Windows version is introduced. The MO6 xc energy functional is available. A number of efficiency improvements, and important and less important bug fixes have been applied.

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Improvements in ADF2007

  • Improved Optimization in delocalized coordinates
  • Frequency scan for analytic frequencies
  • Fast Raman intensities for selected modes
  • Transition state search: partial Hessian and improved NEB
  • Spin-orbit gradients
  • Vibrational Circular Dichroism (VCD) spectra
  • Environment modelling - Frozen Density Embedding (FDE)
  • Environment modelling - QUILD
  • New SCF convergence option for problematic cases
  • MO6 xc energy functionals
  • ADF-GUI improvements concern the usability an design, additional output visualization options and a new ADFjobs module for remote job control
  • Geometry optimization for periodic structures , Time-dependent DFT extensions (metals, spin-orbit effects, Vignale-Kohn functional), Linear scaling and other speed-up and ew TZP basis, improvements for lanthanide basis sets are the major improvements to BAND
  • Surface and crystal builder improvenments in the BAND-GUI

Eine ausführliche Liste der Neuerungen erhalten Sie auf den Seiten des Herstellers.

 

Improvements in ADF2006

  • First release of BAND-GUI (to build BAND input and visualize band structures and orbitals
  • Analytic second derivatives for fast and robust frequency calculations at the GGA level
  • Hybrid functionals (e.g. B3LYP) supported during SCF
  • spin-orbit coupled TDDFT
  • frozen-density embedding
  • Resonance Raman
  • semi-empirical dispersion correction.

Neuerungen in ADF2005

  • Signifikante Fortschritte innerhalb des ADF Grafischen Interfaces (ADF-GUI), verbesserte leistungsstarke Visualisierung und Erzeugung von Eingabedateien (Symmetrie, Fragmente, Orbitalwechselwirkungsdiagramm, Raman und CD- Spektren, OpenGL)
  • Delokalisierte Koordinaten und Nudged Elastic Band (NEB) Methoden für Geometrieoptimierungen und Übergangszustandssuchen
  • Schnellere Geometrieoptimierungen und schnellere Frequenzanalysen für große Moleküle
  • Beschleunigung der numerischen Frequenzrechnungen (z.B. bei imaginären Frequenzen)
  • Offenschalige TDDFT, einschließlich spin-flip Anregungen

Eine ausführliche Liste der Neuerungen erhalten Sie auf den Seiten des Herstellers.

 

Neuerungen in ADF2004

  • Signifikant schnellerer Code durch Verwendung des Intel Compilers speziell für P4 und Xeon Systeme.
  • Parallelisierung der NMR Rechnungen sowie analytischer Frequenzrechnungen
  • Interface zu NBO.
  • Verbesserte Konvergenz bei Geometrieoptimierungen
  • Die Möglichkeit bei Geometrieoptimierungen Parameter zu fixieren
  • Neue Hybridfunktionale für Energiewerte
  • Neue XC Potentiale
  • Chirale optische Eigenschaften
  • Weiterentwicklung des GUI

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