ADF2010 released

SCM is pleased to announce the release of the 2010 version of ADF, BAND, and COSMO-RS.

This release extends the functionality of ADF and BAND with the enhancement of SCF and geometry optimization routines as well as the ability to compute more spectroscopic properties. The shared memory option for ADF enables larger calculations, and the direct fit option for BAND allows for calculations to complete more quickly. Our COSMO-RS code has been enhanced with a library of over 1800 common fluids for which thermodynamic properties can be rapidly computed. General usability has been improved with our graphical user interfaces, particularly the ability to import and export structures.

The new features are listed below:

ADF – molecular DFT

  • Functionality
    • Spectroscopy related
      • Excited state (geometry) optimizations
      • Vibrationally resolved electronic spectra
      • (Resonance) vibrational Raman optical activity (VROA)
      • Magnetic Circular Dichroism C terms related to spatially degenerate states
      • Hybrid functions for Electronic Circular Dichroism spectra
      • Calculation of a range of excitation energies
      • Subsystem TDDFT: coupled FDE for excitation energies
    • Potential Energy Surfaces related
      • New solvation model: 3D Reference Interaction Site Model (3D-RISM)
      • Calculation of charge transfer integrals made easy (transport properties)
      • TS search: Transition State Reaction Coordinate (TSRC)
      • Accurate xc functional: Grimme’s DFT-D3 dispersion correction functionals
      • SCF convergence: ADIIS to solve problematic cases for SCF convergence
  • Accuracy and Technical
    • Fewer steps in geometry optimizations for tricky cases (better delocalized optimizer)
    • Gradients and frequencies with ZORA have been improved
    • Numerical stability of (meta-)hybrids and Hartree-Fock improved
    • Possibility to use a different fit set or add extra diffuse fit functions
    • COSMO cavity construction made numerically more stable
    • Reduced memory usage in parallel jobs through new Shared Arrays library

The computed 13C NMR spectrum of unsolvated isobutanol, as visualized with the ADF-GUI

BAND – periodic DFT

  • Functionality
    • COSMO solvation model for periodic systems
    • NMR shielding tensors (chemical shifts of solids and other periodic systems)
    • Grimme’s DFT-D3 functionals: empirical dispersion corrections
  • Faster calculations, larger unit cells
    • Divide and Fit method: better scaling with system size
    • Direct option: on-the-fly evaluation of basis functions
The direct fit option as well as shared memory capabilities mean that computations on larger periodic systems are now practical with BAND. An example of such a system, a large metal complex on a titanium dioxide surface, is depicted on the left.

COSMO-RS for fluid thermodynamics

  • The COSMO-RS database ADFCRS-2010 has been created, eliminating the need for time consuming DFT calculations for over 1800 common molecules
  • A fast approximation introduced for COSMO-RS calculations has been implemented
  • The COSMO cavity construction in ADF has been made more numerically stable
  • The ADF-GUI now has easier to use recommended settings to produce more accurate COSMO result files
  • The COSMO-RS GUI has been improved for easier usage with many compounds

ADF/BAND-GUIs – graphical interfaces

  • Graphics are improved and render more quickly, particularly for large molecules
  • Copy-Paste structures between different GUI modules (ADF, BAND)
  • Paste XYZ coordinates or SMILES strings into molecule editor, molecule will be created automatically
  • Supports most new features implemented in ADF and BAND

 

ADF2010 is currently available for Windows (7, Vista, XP; 64 or 32 bit), Mac (OS X 10.5+; 32 bit) and various Linux and Unix operating systems (64 or 32 bit). Other popular platforms will be added in the near future as soon as the binaries have been prepared and properly tested.

More information and useful links: