ADF 2012 released

SCM is proud to announce the 2012 release of its suite of chemical modeling programs: ADF, BAND, DFTB, MOPAC, ReaxFF, and COSMO-RS.

With the aid of our collaborators, we continue to broaden the scope and functionality of our software. Several enhancements and new features have been implemented in our well-established Density Functional Theory (DFT) codes for molecules (ADF) and periodic systems (BAND) and our more recent fluid thermodynamics COSMO-RS module. The 2012 release also features two new semi-empirical modules, Density Functional based Tight-Binding (DFTB), and Stewart’s MOPAC code. We now also offer ReaxFF for molecular dynamics studies of chemical reactions based on van Duin’s reactive force field methods.

New features in the ADF 2012 release:

The molecular ADF program

Functionality

  • electronic transport: non-self-consistent Green’s functions
  • ground-state zero-field splitting (ZFS) due to spin-orbit coupling
  • ESR g-tensor and A-tensor: perturbative spin-orbit coupling
  • paramagnetic NMR chemical shifts
  • state selective optimization excitation energies
  • VSCRF (vertical excitation self-consistent reaction field)
  • SCRF and a protein environment
  • XC functionals: revTPSS, HTBS, Grimme-D3-BJ, dDsC

Analysis

  • metaGGA and metahybrid energy decomposition analysis
  • improved energy analysis hybrids
  • AIM critical points and bond paths
  • NBO analysis unrestricted

Accuracy

  • SCF convergence method LISTi
  • improved optimizer for minima and Transition States

The periodic BAND program

  • Optimizations: lattice vectors, spin-orbit coupling
  • Calculation of phonon dispersion curves and thermodynamic properties
  • Critical points for the QT-AIM topological analysis
  • Interpolation of the band structure for smooth plots
  • Fully analytical NMR shielding tensor
  • Static homogeneous electric field
  • XC functionals: Grimme-D3-BJ, GGA+U, HTBS, revTPSS, and TB-mBJ
  • Speed-ups

The DFTB program

  • Major update: fully functional DFTB module
  • second and third-order self-consistent charges (SCC, DFTB3)
  • dispersion correction
  • Periodic and non-periodic systems
  • Optimization of lattice parameters
  • Molecular dynamics with Velocity Verlet
  • Berendsen and scaling thermostats
  • Phonons evaluation
  • Speed-ups and reduced memory consumption
  • Code parallelization
  • Density of States, band structure

The ReaxFF program

  • Non-reactive iterations
  • Threshold for counting hydrogen bonds

The GUI

  • All input modules are technically merged into a single integrated GUI
  • DFTB, UFF, and MOPAC pre-optimization
  • User interface redesign
  • Search options: panels, documentation, and database of molecules
  • Phonon spectra, vector fields, tensor visualization, AIM
  • KF browser added
  • speed-up and other improvements

The COSMO-RS program

  • COSMO-SAC implementation
  • Ternary mixture, Composition Line, Flash points
  • MOPAC PM6 COSMO files

PyMD

  • New module PyMD, python interface to our programs
  • advanced molecular dynamics (MD) simulations in the canonical and the micro-canonical ensemble
  • Multi-scale, adaptive MD simulations
  • Biased MD simulations, including metadynamics

Documentation

  • Merging manuals
  • Merging tutorials

Free 30-day trial of our programs and more information

Fully functional versions of all modules of our 2012 release are available free of charge for a 30-day evaluation period. The programs may be run on any machine at your organization, and full support with answers to any question you have or problems you encounter will be provided. Just fill out our Free Trial Form.
Other questions? : e-mail us at [email protected].

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