ADF2009 released
SCM proudly announces the 2009 release of ADF and BAND.
ADF2009 builds on ADF's strengths in spectroscopic properties (adding magnetic circular dichroism, resonance Raman, Mössbauer, NRVS), chemical analysis (ETS-NOCV, partial DOS, ELF and AIM for solids), chemical reactivity, transition metals and heavy elements.
Support for the latest exchange-correlation functionals (hybrid, meta-GGA, dispersion-corrected) has been significantly increased for improved accuracy in spectroscopy, transition states and weakly bound systems.
Improved SCF convergence methods, the Mobile Block Hessian method, and support for multi-layer calculations enable studying difficult potential energy surfaces of larger molecules.
Defining regions for a calculation on Ni(CO)6
The new functionality includes:
ADF
- gradients and numerical frequencies with hybrids
- excitation energies and NMR with hybrids
- meta-GGA's and meta-hybrids during SCF and optimizations
- exact exchange optimized effective potential method (OEP)
- hybrids with user-defined percentage of HF exchange
- dispersion-corrected functionals for heavier elements
- other updates XC functionals
- resonance Raman 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)
- self-consistent reaction field (SCRF)
- FDE energy calculation
- finite size nuclear charge distribution
- natural orbitals for chemical valence (ETS-NOCV)
- energy-DIIS and ARH
- mobile block Hessian (MBH)
- multi-level Quild improvements including GUI support
- spin-flip method for broken symmetry
- block constraints
ADF-GUI
- partial DOS and NRVS
- improvements solvents, proteins, symmetrization
- support multi-level calculations
- run DFTB, MM, MOPAC, OpenBabel
- job queueing on desktop machine
Using the ADF GUI to define regions for a QM/MM calculation with MOPAC
BAND
- fast Bader AIM charges
- revTPSS and dispersion-corrected functionals
- electric field gradient (EFG) for solids
BAND-GUI
- solid/surface builder with support for all space groups
- import of .cif files
- ELF, STM images, other properties on any grid
- improved support unrestricted calculations
- visualization of Brillouin Zone
Visualization with the BAND GUI: A CO molecule on a Cu 100 surface (left)
Its Electron Localization Function (right)
Initially, ADF2009 will be available for PC Linux (RH9 or later), Windows (Vista, XP, 2000), Mac OS X (Intel), and PC Linux 64 (x86-64).
Other platforms will be added as soon as they have been properly tested.
More information and useful links:
